1-[2-aminoethyl-[2-(propylamino)ethyl]amino]heptan-3-one;3-[5-(6-oxodecylamino)pentylamino]-N-propylpropanamide;N-propyl-3-[5-(propylamino)pentylamino]propanamide

C49H105N9O4 — CID 159753035

IUPAC1-[2-aminoethyl-[2-(propylamino)ethyl]amino]heptan-3-one;3-[5-(6-oxodecylamino)pentylamino]-N-propylpropanamide;N-propyl-3-[5-(propylamino)pentylamino]propanamide
SMILESCCCCC(=O)CCCCCNCCCCCNCCC(=O)NCCC.CCCCC(=O)CCN(CCN)CCNCCC.CCCNCCCCCNCCC(=O)NCCC
InChIInChI=1S/C21H43N3O2.2C14H31N3O/c1-3-5-12-20(25)13-8-6-9-16-22-17-10-7-11-18-23-19-14-21(26)24-15-4-2;1-3-9-15-11-6-5-7-12-16-13-8-14(18)17-10-4-2;1-3-5-6-14(18)7-11-17(12-8-15)13-10-16-9-4-2/h22-23H,3-19H2,1-2H3,(H,24,26);15-16H,3-13H2,1-2H3,(H,17,18);16H,3-13,15H2,1-2H3
InChIKeyNDWXBEMPOAKRNP-UHFFFAOYSA-N
MW884.44 g/mol
LogP6.63
Rot. Bonds46

About 1-[2-aminoethyl-[2-(propylamino)ethyl]amino]heptan-3-one;3-[5-(6-oxodecylamino)pentylamino]-N-propylpropanamide;N-propyl-3-[5-(propylamino)pentylamino]propanamide

1-[2-aminoethyl-[2-(propylamino)ethyl]amino]heptan-3-one;3-[5-(6-oxodecylamino)pentylamino]-N-propylpropanamide;N-propyl-3-[5-(propylamino)pentylamino]propanamide (PubChem CID 159753035) has the molecular formula C49H105N9O4 and a molecular weight of 884.44 g/mol. Its IUPAC name is 1-[2-aminoethyl-[2-(propylamino)ethyl]amino]heptan-3-one;3-[5-(6-oxodecylamino)pentylamino]-N-propylpropanamide;N-propyl-3-[5-(propylamino)pentylamino]propanamide.

Molecular Properties

Compound Name1-[2-aminoethyl-[2-(propylamino)ethyl]amino]heptan-3-one;3-[5-(6-oxodecylamino)pentylamino]-N-propylpropanamide;N-propyl-3-[5-(propylamino)pentylamino]propanamide
PubChem CID159753035
Molecular FormulaC49H105N9O4
Molecular Weight884.44 g/mol
Exact Mass883.83
IUPAC Name1-[2-aminoethyl-[2-(propylamino)ethyl]amino]heptan-3-one;3-[5-(6-oxodecylamino)pentylamino]-N-propylpropanamide;N-propyl-3-[5-(propylamino)pentylamino]propanamide
SMILESCCCCC(=O)CCCCCNCCCCCNCCC(=O)NCCC.CCCCC(=O)CCN(CCN)CCNCCC.CCCNCCCCCNCCC(=O)NCCC
InChIInChI=1S/C21H43N3O2.2C14H31N3O/c1-3-5-12-20(25)13-8-6-9-16-22-17-10-7-11-18-23-19-14-21(26)24-15-4-2;1-3-9-15-11-6-5-7-12-16-13-8-14(18)17-10-4-2;1-3-5-6-14(18)7-11-17(12-8-15)13-10-16-9-4-2/h22-23H,3-19H2,1-2H3,(H,24,26);15-16H,3-13H2,1-2H3,(H,17,18);16H,3-13,15H2,1-2H3
InChIKeyNDWXBEMPOAKRNP-UHFFFAOYSA-N
XLogP6.63
TPSA181.75 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds46
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500884.44
LogP ≤ 56.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-aminoethyl-[3-(hexadecylamino)-3-oxopropyl]amino]-N-hexadecylpropanamide;3-[2-[bis[3-(hexadecylamino)-3-oxopropyl]amino]ethylamino]-N-hexadecylpropanamide;3-[2-[bis[3-(hexadecylamino)-3-oxopropyl]amino]ethyl-[3-(hexadecylamino)-3-oxopropyl]amino]-N-hexadecylpropanamide;N-hexadecyl-3-[2-[[3-(hexadecylamino)-3-oxopropyl]amino]ethylamino]propanamide;N-hexadecyl-3-(propylamino)propanamide;methane
CID 158556513
3-[5-(6-oxodecylamino)pentylamino]-N-propylpropanamide
CID 58040564
3-[2-aminoethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide;3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethylamino]-N-tetradecylpropanamide;3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide;3-[2-[[3-oxo-3-(tetradecylamino)propyl]amino]ethylamino]-N-tetradecylpropanamide
CID 160990447
3-[2-aminoethyl(hexyl)amino]-N-undecylpropanamide;6-[2-[2-aminoethyl-[3-oxo-3-(undecylamino)propyl]amino]ethylamino]-N-undecylhexanamide;6-(5-aminopentylamino)-N-undecylhexanamide;6-[5-[[3-oxo-3-(undecylamino)propyl]amino]pentylamino]-N-undecylhexanamide
CID 123789929
3-[2-[2-[2-[bis(3-oxohexadecyl)amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide
CID 159136104
3-[2-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethylamino]ethyl-(3-oxohexadecyl)amino]-N-dodecylpropanamide
CID 158384217
N-[2-[2-aminoethyl-[2-(hexanoylamino)ethyl]amino]ethyl]hexanamide
CID 53387315
3-[3-[bis[3-oxo-3-(tetradecylamino)propyl]amino]propylamino]-N-tetradecylpropanamide
CID 46240570
3-[2-[2-aminoethyl-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl]amino]ethyl-hexylamino]ethyl]amino]ethylamino]-N-[2-[[9-[2-[2-aminoethyl-[2-[2-[5-[2-aminoethyl(propyl)amino]pentyl-(5-aminopentyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]amino]ethylamino]-4-oxononyl]disulfanyl]ethyl]propanamide;N'-[2-[2-[2-[2-aminoethyl(propyl)amino]ethylamino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethyl-hexylamino]ethyl]amino]ethyl]ethane-1,2-diamine;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide
CID 167709350
3-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethyl-(6-oxononadecyl)amino]-N-dodecylpropanamide
CID 58498189
3-[2-[bis(3-oxohexadecyl)amino]ethyl-propylamino]-N-dodecylpropanamide
CID 158009319
3-[2-aminoethyl(2-hydroxyethyl)amino]-N-methylpropanamide;N-dodecyl-3-[[3-(dodecylamino)-3-oxopropyl]-[2-[[3-(dodecylamino)-3-oxopropyl]-(2-hydroxyethyl)amino]ethyl]amino]propanamide;N-dodecyl-3-[[3-(dodecylamino)-3-oxopropyl]-[2-(2-hydroxyethylamino)ethyl]amino]propanamide;N-dodecyl-6-[[3-(dodecylamino)-3-oxopropyl]-(2-hydroxyethyl)amino]hexanamide;N-dodecyl-6-(2-hydroxyethylamino)hexanamide
CID 123694229

Frequently Asked Questions

What is the IUPAC name of 1-[2-aminoethyl-[2-(propylamino)ethyl]amino]heptan-3-one;3-[5-(6-oxodecylamino)pentylamino]-N-propylpropanamide;N-propyl-3-[5-(propylamino)pentylamino]propanamide?
The IUPAC name of 1-[2-aminoethyl-[2-(propylamino)ethyl]amino]heptan-3-one;3-[5-(6-oxodecylamino)pentylamino]-N-propylpropanamide;N-propyl-3-[5-(propylamino)pentylamino]propanamide (CID 159753035) is 1-[2-aminoethyl-[2-(propylamino)ethyl]amino]heptan-3-one;3-[5-(6-oxodecylamino)pentylamino]-N-propylpropanamide;N-propyl-3-[5-(propylamino)pentylamino]propanamide.
What is the SMILES notation for 1-[2-aminoethyl-[2-(propylamino)ethyl]amino]heptan-3-one;3-[5-(6-oxodecylamino)pentylamino]-N-propylpropanamide;N-propyl-3-[5-(propylamino)pentylamino]propanamide?
The canonical SMILES for 1-[2-aminoethyl-[2-(propylamino)ethyl]amino]heptan-3-one;3-[5-(6-oxodecylamino)pentylamino]-N-propylpropanamide;N-propyl-3-[5-(propylamino)pentylamino]propanamide is CCCCC(=O)CCCCCNCCCCCNCCC(=O)NCCC.CCCCC(=O)CCN(CCN)CCNCCC.CCCNCCCCCNCCC(=O)NCCC.
What is the InChIKey of 1-[2-aminoethyl-[2-(propylamino)ethyl]amino]heptan-3-one;3-[5-(6-oxodecylamino)pentylamino]-N-propylpropanamide;N-propyl-3-[5-(propylamino)pentylamino]propanamide?
The InChIKey is NDWXBEMPOAKRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N3O2.2C14H31N3O/c1-3-5-12-20(25)13-8-6-9-16-22-17-10-7-11-18-23-19-14-21(26)24-15-4-2;1-3-9-15-11-6-5-7-12-16-13-8-14(18)17-10-4-2;1-3-5-6-14(18)7-11-17(12-8-15)13-10-16-9-4-2/h22-23H,3-19H2,1-2H3,(H,24,26);15-16H,3-13H2,1-2H3,(H,17,18);16H,3-13,15H2,1-2H3.
What are the key properties of 1-[2-aminoethyl-[2-(propylamino)ethyl]amino]heptan-3-one;3-[5-(6-oxodecylamino)pentylamino]-N-propylpropanamide;N-propyl-3-[5-(propylamino)pentylamino]propanamide?
1-[2-aminoethyl-[2-(propylamino)ethyl]amino]heptan-3-one;3-[5-(6-oxodecylamino)pentylamino]-N-propylpropanamide;N-propyl-3-[5-(propylamino)pentylamino]propanamide has a molecular weight of 884.44 g/mol, XLogP of 6.63, 46 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-aminoethyl-[2-(propylamino)ethyl]amino]heptan-3-one;3-[5-(6-oxodecylamino)pentylamino]-N-propylpropanamide;N-propyl-3-[5-(propylamino)pentylamino]propanamide is sourced from PubChem (CID 159753035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).