(5S)-N-hexadecyl-2-[(3,4,5-trimethoxyphenyl)methyl]-4,5-dihydro-1H-imidazole-5-carboxamide

C30H51N3O4 — CID 44586637

IUPAC(5S)-N-hexadecyl-2-[(3,4,5-trimethoxyphenyl)methyl]-4,5-dihydro-1H-imidazole-5-carboxamide
SMILESCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CN=C(Cc2cc(OC)c(OC)c(OC)c2)N1
InChIInChI=1S/C30H51N3O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31-30(34)25-23-32-28(33-25)22-24-20-26(35-2)29(37-4)27(21-24)36-3/h20-21,25H,5-19,22-23H2,1-4H3,(H,31,34)(H,32,33)/t25-/m0/s1
InChIKeyCIDSVGPICLVWBT-VWLOTQADSA-N
MW517.76 g/mol
LogP6.22
Rot. Bonds21

About (5S)-N-hexadecyl-2-[(3,4,5-trimethoxyphenyl)methyl]-4,5-dihydro-1H-imidazole-5-carboxamide

(5S)-N-hexadecyl-2-[(3,4,5-trimethoxyphenyl)methyl]-4,5-dihydro-1H-imidazole-5-carboxamide (PubChem CID 44586637) has the molecular formula C30H51N3O4 and a molecular weight of 517.76 g/mol. Its IUPAC name is (5S)-N-hexadecyl-2-[(3,4,5-trimethoxyphenyl)methyl]-4,5-dihydro-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-hexadecyl-2-[(3,4,5-trimethoxyphenyl)methyl]-4,5-dihydro-1H-imidazole-5-carboxamide
PubChem CID44586637
Molecular FormulaC30H51N3O4
Molecular Weight517.76 g/mol
Exact Mass517.39
IUPAC Name(5S)-N-hexadecyl-2-[(3,4,5-trimethoxyphenyl)methyl]-4,5-dihydro-1H-imidazole-5-carboxamide
SMILESCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CN=C(Cc2cc(OC)c(OC)c(OC)c2)N1
InChIInChI=1S/C30H51N3O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31-30(34)25-23-32-28(33-25)22-24-20-26(35-2)29(37-4)27(21-24)36-3/h20-21,25H,5-19,22-23H2,1-4H3,(H,31,34)(H,32,33)/t25-/m0/s1
InChIKeyCIDSVGPICLVWBT-VWLOTQADSA-N
XLogP6.22
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.76
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S)-N-hexadecyl-2-[(3,4,5-trimethoxyphenyl)methyl]-4,5-dihydro-1H-imidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-N-hexadecyl-2-[(3,4,5-trimethoxyphenyl)methyl]-4,5-dihydro-1H-imidazole-5-carboxamide?
The IUPAC name of (5S)-N-hexadecyl-2-[(3,4,5-trimethoxyphenyl)methyl]-4,5-dihydro-1H-imidazole-5-carboxamide (CID 44586637) is (5S)-N-hexadecyl-2-[(3,4,5-trimethoxyphenyl)methyl]-4,5-dihydro-1H-imidazole-5-carboxamide.
What is the SMILES notation for (5S)-N-hexadecyl-2-[(3,4,5-trimethoxyphenyl)methyl]-4,5-dihydro-1H-imidazole-5-carboxamide?
The canonical SMILES for (5S)-N-hexadecyl-2-[(3,4,5-trimethoxyphenyl)methyl]-4,5-dihydro-1H-imidazole-5-carboxamide is CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CN=C(Cc2cc(OC)c(OC)c(OC)c2)N1.
What is the InChIKey of (5S)-N-hexadecyl-2-[(3,4,5-trimethoxyphenyl)methyl]-4,5-dihydro-1H-imidazole-5-carboxamide?
The InChIKey is CIDSVGPICLVWBT-VWLOTQADSA-N. The full InChI is InChI=1S/C30H51N3O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31-30(34)25-23-32-28(33-25)22-24-20-26(35-2)29(37-4)27(21-24)36-3/h20-21,25H,5-19,22-23H2,1-4H3,(H,31,34)(H,32,33)/t25-/m0/s1.
What are the key properties of (5S)-N-hexadecyl-2-[(3,4,5-trimethoxyphenyl)methyl]-4,5-dihydro-1H-imidazole-5-carboxamide?
(5S)-N-hexadecyl-2-[(3,4,5-trimethoxyphenyl)methyl]-4,5-dihydro-1H-imidazole-5-carboxamide has a molecular weight of 517.76 g/mol, XLogP of 6.22, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-hexadecyl-2-[(3,4,5-trimethoxyphenyl)methyl]-4,5-dihydro-1H-imidazole-5-carboxamide is sourced from PubChem (CID 44586637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).