N-[2,12-bis(propylamino)trideca-1,12-dien-7-yl]butanamide

C23H45N3O — CID 174360841

IUPACN-[2,12-bis(propylamino)trideca-1,12-dien-7-yl]butanamide
SMILESC=C(CCCCC(CCCCC(=C)NCCC)NC(=O)CCC)NCCC
InChIInChI=1S/C23H45N3O/c1-6-13-23(27)26-22(16-11-9-14-20(4)24-18-7-2)17-12-10-15-21(5)25-19-8-3/h22,24-25H,4-19H2,1-3H3,(H,26,27)
InChIKeyJJOXRMJLUKURNM-UHFFFAOYSA-N
MW379.63 g/mol
LogP5.42
Rot. Bonds19

About N-[2,12-bis(propylamino)trideca-1,12-dien-7-yl]butanamide

N-[2,12-bis(propylamino)trideca-1,12-dien-7-yl]butanamide (PubChem CID 174360841) has the molecular formula C23H45N3O and a molecular weight of 379.63 g/mol. Its IUPAC name is N-[2,12-bis(propylamino)trideca-1,12-dien-7-yl]butanamide.

Molecular Properties

Compound NameN-[2,12-bis(propylamino)trideca-1,12-dien-7-yl]butanamide
PubChem CID174360841
Molecular FormulaC23H45N3O
Molecular Weight379.63 g/mol
Exact Mass379.36
IUPAC NameN-[2,12-bis(propylamino)trideca-1,12-dien-7-yl]butanamide
SMILESC=C(CCCCC(CCCCC(=C)NCCC)NC(=O)CCC)NCCC
InChIInChI=1S/C23H45N3O/c1-6-13-23(27)26-22(16-11-9-14-20(4)24-18-7-2)17-12-10-15-21(5)25-19-8-3/h22,24-25H,4-19H2,1-3H3,(H,26,27)
InChIKeyJJOXRMJLUKURNM-UHFFFAOYSA-N
XLogP5.42
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.63
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 N-[2,12-bis(propylamino)trideca-1,12-dien-7-yl]butanamide?
The IUPAC name of N-[2,12-bis(propylamino)trideca-1,12-dien-7-yl]butanamide (CID 174360841) is N-[2,12-bis(propylamino)trideca-1,12-dien-7-yl]butanamide.
What is the SMILES notation for N-[2,12-bis(propylamino)trideca-1,12-dien-7-yl]butanamide?
The canonical SMILES for N-[2,12-bis(propylamino)trideca-1,12-dien-7-yl]butanamide is C=C(CCCCC(CCCCC(=C)NCCC)NC(=O)CCC)NCCC.
What is the InChIKey of N-[2,12-bis(propylamino)trideca-1,12-dien-7-yl]butanamide?
The InChIKey is JJOXRMJLUKURNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N3O/c1-6-13-23(27)26-22(16-11-9-14-20(4)24-18-7-2)17-12-10-15-21(5)25-19-8-3/h22,24-25H,4-19H2,1-3H3,(H,26,27).
What are the key properties of N-[2,12-bis(propylamino)trideca-1,12-dien-7-yl]butanamide?
N-[2,12-bis(propylamino)trideca-1,12-dien-7-yl]butanamide has a molecular weight of 379.63 g/mol, XLogP of 5.42, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,12-bis(propylamino)trideca-1,12-dien-7-yl]butanamide is sourced from PubChem (CID 174360841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).