2-methyl-N-[3-[3-(3-methylbut-1-en-2-ylamino)propyl-[3-(2-methylpropanoylamino)propyl]amino]propyl]propanamide

C22H44N4O2 — CID 118136023

IUPAC2-methyl-N-[3-[3-(3-methylbut-1-en-2-ylamino)propyl-[3-(2-methylpropanoylamino)propyl]amino]propyl]propanamide
SMILESC=C(NCCCN(CCCNC(=O)C(C)C)CCCNC(=O)C(C)C)C(C)C
InChIInChI=1S/C22H44N4O2/c1-17(2)20(7)23-11-8-14-26(15-9-12-24-21(27)18(3)4)16-10-13-25-22(28)19(5)6/h17-19,23H,7-16H2,1-6H3,(H,24,27)(H,25,28)
InChIKeyDHKLVTIZXJQQQI-UHFFFAOYSA-N
MW396.62 g/mol
LogP2.76
Rot. Bonds16

About 2-methyl-N-[3-[3-(3-methylbut-1-en-2-ylamino)propyl-[3-(2-methylpropanoylamino)propyl]amino]propyl]propanamide

2-methyl-N-[3-[3-(3-methylbut-1-en-2-ylamino)propyl-[3-(2-methylpropanoylamino)propyl]amino]propyl]propanamide (PubChem CID 118136023) has the molecular formula C22H44N4O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is 2-methyl-N-[3-[3-(3-methylbut-1-en-2-ylamino)propyl-[3-(2-methylpropanoylamino)propyl]amino]propyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[3-[3-(3-methylbut-1-en-2-ylamino)propyl-[3-(2-methylpropanoylamino)propyl]amino]propyl]propanamide
PubChem CID118136023
Molecular FormulaC22H44N4O2
Molecular Weight396.62 g/mol
Exact Mass396.35
IUPAC Name2-methyl-N-[3-[3-(3-methylbut-1-en-2-ylamino)propyl-[3-(2-methylpropanoylamino)propyl]amino]propyl]propanamide
SMILESC=C(NCCCN(CCCNC(=O)C(C)C)CCCNC(=O)C(C)C)C(C)C
InChIInChI=1S/C22H44N4O2/c1-17(2)20(7)23-11-8-14-26(15-9-12-24-21(27)18(3)4)16-10-13-25-22(28)19(5)6/h17-19,23H,7-16H2,1-6H3,(H,24,27)(H,25,28)
InChIKeyDHKLVTIZXJQQQI-UHFFFAOYSA-N
XLogP2.76
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.62
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[3-(3-methylbut-1-en-2-ylamino)propyl-[3-(2-methylpropanoylamino)propyl]amino]propyl]propanamide?
The IUPAC name of 2-methyl-N-[3-[3-(3-methylbut-1-en-2-ylamino)propyl-[3-(2-methylpropanoylamino)propyl]amino]propyl]propanamide (CID 118136023) is 2-methyl-N-[3-[3-(3-methylbut-1-en-2-ylamino)propyl-[3-(2-methylpropanoylamino)propyl]amino]propyl]propanamide.
What is the SMILES notation for 2-methyl-N-[3-[3-(3-methylbut-1-en-2-ylamino)propyl-[3-(2-methylpropanoylamino)propyl]amino]propyl]propanamide?
The canonical SMILES for 2-methyl-N-[3-[3-(3-methylbut-1-en-2-ylamino)propyl-[3-(2-methylpropanoylamino)propyl]amino]propyl]propanamide is C=C(NCCCN(CCCNC(=O)C(C)C)CCCNC(=O)C(C)C)C(C)C.
What is the InChIKey of 2-methyl-N-[3-[3-(3-methylbut-1-en-2-ylamino)propyl-[3-(2-methylpropanoylamino)propyl]amino]propyl]propanamide?
The InChIKey is DHKLVTIZXJQQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N4O2/c1-17(2)20(7)23-11-8-14-26(15-9-12-24-21(27)18(3)4)16-10-13-25-22(28)19(5)6/h17-19,23H,7-16H2,1-6H3,(H,24,27)(H,25,28).
What are the key properties of 2-methyl-N-[3-[3-(3-methylbut-1-en-2-ylamino)propyl-[3-(2-methylpropanoylamino)propyl]amino]propyl]propanamide?
2-methyl-N-[3-[3-(3-methylbut-1-en-2-ylamino)propyl-[3-(2-methylpropanoylamino)propyl]amino]propyl]propanamide has a molecular weight of 396.62 g/mol, XLogP of 2.76, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[3-(3-methylbut-1-en-2-ylamino)propyl-[3-(2-methylpropanoylamino)propyl]amino]propyl]propanamide is sourced from PubChem (CID 118136023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).