1-[(Z)-heptadec-8-enyl]-3-(pyridin-3-ylmethyl)urea

C24H41N3O — CID 71770552

IUPAC1-[(Z)-heptadec-8-enyl]-3-(pyridin-3-ylmethyl)urea
SMILESCCCCCCCC/C=C\CCCCCCCNC(=O)NCc1cccnc1
InChIInChI=1S/C24H41N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-24(28)27-22-23-18-17-19-25-21-23/h9-10,17-19,21H,2-8,11-16,20,22H2,1H3,(H2,26,27,28)/b10-9-
InChIKeyQPVHCPOCTLFHEW-KTKRTIGZSA-N
MW387.61 g/mol
LogP6.53
Rot. Bonds17

About 1-[(Z)-heptadec-8-enyl]-3-(pyridin-3-ylmethyl)urea

1-[(Z)-heptadec-8-enyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 71770552) has the molecular formula C24H41N3O and a molecular weight of 387.61 g/mol. Its IUPAC name is 1-[(Z)-heptadec-8-enyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[(Z)-heptadec-8-enyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID71770552
Molecular FormulaC24H41N3O
Molecular Weight387.61 g/mol
Exact Mass387.32
IUPAC Name1-[(Z)-heptadec-8-enyl]-3-(pyridin-3-ylmethyl)urea
SMILESCCCCCCCC/C=C\CCCCCCCNC(=O)NCc1cccnc1
InChIInChI=1S/C24H41N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-24(28)27-22-23-18-17-19-25-21-23/h9-10,17-19,21H,2-8,11-16,20,22H2,1H3,(H2,26,27,28)/b10-9-
InChIKeyQPVHCPOCTLFHEW-KTKRTIGZSA-N
XLogP6.53
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.61
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N'-(pyridin-3-ylmethyl)oxamide
CID 21212895
1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
CID 159541193
N-[3-(pyridin-3-ylmethylamino)propyl]octanamide
CID 43600563
1-propyl-3-(3-pyridin-3-ylpropyl)urea
CID 110400279
N-butyl-2-(pyridin-3-ylmethylamino)acetamide
CID 60671469
N-(pyridin-3-ylmethyl)heptan-1-amine
CID 4716863
(E)-2-nitro-1-N-pentyl-1-N'-(pyridin-3-ylmethyl)ethene-1,1-diamine
CID 15452246
1-octadec-9-enyl-3-propylurea
CID 85374995
N-butyl-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108957797
1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)urea
CID 38157149
pyridin-3-ylmethyl (Z)-nonadec-8-enoate
CID 91700351
pyridin-3-ylmethyl (Z)-nonadec-11-enoate
CID 91700109

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-heptadec-8-enyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[(Z)-heptadec-8-enyl]-3-(pyridin-3-ylmethyl)urea (CID 71770552) is 1-[(Z)-heptadec-8-enyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[(Z)-heptadec-8-enyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[(Z)-heptadec-8-enyl]-3-(pyridin-3-ylmethyl)urea is CCCCCCCC/C=C\CCCCCCCNC(=O)NCc1cccnc1.
What is the InChIKey of 1-[(Z)-heptadec-8-enyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is QPVHCPOCTLFHEW-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H41N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-24(28)27-22-23-18-17-19-25-21-23/h9-10,17-19,21H,2-8,11-16,20,22H2,1H3,(H2,26,27,28)/b10-9-.
What are the key properties of 1-[(Z)-heptadec-8-enyl]-3-(pyridin-3-ylmethyl)urea?
1-[(Z)-heptadec-8-enyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 387.61 g/mol, XLogP of 6.53, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-heptadec-8-enyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 71770552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).