N-[3-[2-(1-hydroxyprop-2-enylamino)ethyl-prop-2-enoylamino]propyl]prop-2-enamide

C14H23N3O3 — CID 134546818

IUPACN-[3-[2-(1-hydroxyprop-2-enylamino)ethyl-prop-2-enoylamino]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCN(CCNC(O)C=C)C(=O)C=C
InChIInChI=1S/C14H23N3O3/c1-4-12(18)15-8-7-10-17(14(20)6-3)11-9-16-13(19)5-2/h4-6,13,16,19H,1-3,7-11H2,(H,15,18)
InChIKeyMXLRWUUEAYFWDC-UHFFFAOYSA-N
MW281.36 g/mol
LogP-0.21
Rot. Bonds11

About N-[3-[2-(1-hydroxyprop-2-enylamino)ethyl-prop-2-enoylamino]propyl]prop-2-enamide

N-[3-[2-(1-hydroxyprop-2-enylamino)ethyl-prop-2-enoylamino]propyl]prop-2-enamide (PubChem CID 134546818) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is N-[3-[2-(1-hydroxyprop-2-enylamino)ethyl-prop-2-enoylamino]propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-(1-hydroxyprop-2-enylamino)ethyl-prop-2-enoylamino]propyl]prop-2-enamide
PubChem CID134546818
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC NameN-[3-[2-(1-hydroxyprop-2-enylamino)ethyl-prop-2-enoylamino]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCN(CCNC(O)C=C)C(=O)C=C
InChIInChI=1S/C14H23N3O3/c1-4-12(18)15-8-7-10-17(14(20)6-3)11-9-16-13(19)5-2/h4-6,13,16,19H,1-3,7-11H2,(H,15,18)
InChIKeyMXLRWUUEAYFWDC-UHFFFAOYSA-N
XLogP-0.21
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[4-hydroxyhex-5-enyl(prop-2-enoyl)amino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide;N-[3-[4-[5-oxohept-6-enyl(prop-2-enoyl)amino]butyl-prop-2-enoylamino]propyl]prop-2-enamide;N-[2-[prop-2-enoyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide;N-[3-[prop-2-enoyl-[3-(prop-2-enoylamino)propyl]amino]propyl]prop-2-enamide
CID 157221292
N-[2-[ethyl(prop-2-enoyl)amino]ethyl]prop-2-enamide
CID 118586506
(E)-N-[2-[prop-2-enoyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]but-2-enamide
CID 130311674
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
N-[2-[2-[2-(aminomethylamino)ethyl-prop-2-enoylamino]ethylamino]ethyl]prop-2-enamide
CID 101368685
N-[3-[di(propan-2-yl)amino]propyl]prop-2-enamide
CID 87733946
N-(3-hydroxypropyl)prop-2-enamide
CID 87194577
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
N-[2-(prop-2-enoylamino)ethyl]-3-[2-(prop-2-enoylamino)ethyl-[2-[prop-2-enoyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]amino]-N-[2-[prop-2-enoyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]propanamide
CID 154023788
N,N-bis(5-hydroxypentyl)prop-2-enamide
CID 87130034
2-methyl-N-[3-[4-[(6-methyl-5-oxohept-6-enyl)-(2-methylprop-2-enoyl)amino]butyl-(2-methylprop-2-enoyl)amino]propyl]prop-2-enamide;2-methyl-N-(5-methyl-4-oxohex-5-enyl)-N-[2-[2-[(5-methyl-4-oxohex-5-enyl)-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide;2-methyl-N-[2-[2-[2-[2-[(5-methyl-4-oxohex-5-enyl)-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide;N-[3-[4-[5-oxohept-6-enyl(prop-2-enoyl)amino]butyl-prop-2-enoylamino]propyl]prop-2-enamide;N-(4-oxohex-5-enyl)-N-[2-[2-[4-oxohex-5-enyl(prop-2-enoyl)amino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide;N-[2-[2-[2-[2-[4-oxohex-5-enyl(prop-2-enoyl)amino]ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide
CID 161490097
3-[dimethyl-[3-(prop-2-enoylamino)propyl]phosphaniumyl]propyl-dimethyl-[3-(prop-2-enoylamino)propyl]phosphanium
CID 162769514

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1-hydroxyprop-2-enylamino)ethyl-prop-2-enoylamino]propyl]prop-2-enamide?
The IUPAC name of N-[3-[2-(1-hydroxyprop-2-enylamino)ethyl-prop-2-enoylamino]propyl]prop-2-enamide (CID 134546818) is N-[3-[2-(1-hydroxyprop-2-enylamino)ethyl-prop-2-enoylamino]propyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-(1-hydroxyprop-2-enylamino)ethyl-prop-2-enoylamino]propyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-(1-hydroxyprop-2-enylamino)ethyl-prop-2-enoylamino]propyl]prop-2-enamide is C=CC(=O)NCCCN(CCNC(O)C=C)C(=O)C=C.
What is the InChIKey of N-[3-[2-(1-hydroxyprop-2-enylamino)ethyl-prop-2-enoylamino]propyl]prop-2-enamide?
The InChIKey is MXLRWUUEAYFWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-4-12(18)15-8-7-10-17(14(20)6-3)11-9-16-13(19)5-2/h4-6,13,16,19H,1-3,7-11H2,(H,15,18).
What are the key properties of N-[3-[2-(1-hydroxyprop-2-enylamino)ethyl-prop-2-enoylamino]propyl]prop-2-enamide?
N-[3-[2-(1-hydroxyprop-2-enylamino)ethyl-prop-2-enoylamino]propyl]prop-2-enamide has a molecular weight of 281.36 g/mol, XLogP of -0.21, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1-hydroxyprop-2-enylamino)ethyl-prop-2-enoylamino]propyl]prop-2-enamide is sourced from PubChem (CID 134546818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).