6-(4-methyl-1,4-diazepan-1-yl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide

C21H32N6O — CID 42518469

IUPAC6-(4-methyl-1,4-diazepan-1-yl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide
SMILESCC(C)c1nccn1CCCNC(=O)c1ccc(N2CCCN(C)CC2)nc1
InChIInChI=1S/C21H32N6O/c1-17(2)20-22-9-13-27(20)11-4-8-23-21(28)18-6-7-19(24-16-18)26-12-5-10-25(3)14-15-26/h6-7,9,13,16-17H,4-5,8,10-12,14-15H2,1-3H3,(H,23,28)
InChIKeyMJENIYMNTAJWMS-UHFFFAOYSA-N
MW384.53 g/mol
LogP2.36
Rot. Bonds7

About 6-(4-methyl-1,4-diazepan-1-yl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide

6-(4-methyl-1,4-diazepan-1-yl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide (PubChem CID 42518469) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is 6-(4-methyl-1,4-diazepan-1-yl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(4-methyl-1,4-diazepan-1-yl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide
PubChem CID42518469
Molecular FormulaC21H32N6O
Molecular Weight384.53 g/mol
Exact Mass384.26
IUPAC Name6-(4-methyl-1,4-diazepan-1-yl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide
SMILESCC(C)c1nccn1CCCNC(=O)c1ccc(N2CCCN(C)CC2)nc1
InChIInChI=1S/C21H32N6O/c1-17(2)20-22-9-13-27(20)11-4-8-23-21(28)18-6-7-19(24-16-18)26-12-5-10-25(3)14-15-26/h6-7,9,13,16-17H,4-5,8,10-12,14-15H2,1-3H3,(H,23,28)
InChIKeyMJENIYMNTAJWMS-UHFFFAOYSA-N
XLogP2.36
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-piperidin-1-yl-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide
CID 56739026
6-[(4S)-4-methylazepan-1-yl]-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide
CID 95197886
6-(4,4-dimethylpiperidin-1-yl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide
CID 56749613
6-(5-oxo-1,4-diazepan-1-yl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide
CID 56758064
6-(3-methylpiperazin-1-yl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide
CID 56755506
6-[(2R)-2-methylpyrrolidin-1-yl]-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide
CID 95200014
N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-6-(1H-pyrazol-5-yl)pyridine-3-carboxamide
CID 56868319
N-[3-(4-methoxyphenyl)propyl]-6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide
CID 29255180
6-(2,5-dimethylphenyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide
CID 56754487
6-(3-ethylphenyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide
CID 56758963
2-[[6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride
CID 67835919
N-(3-hydroxybutyl)-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 111433799

Frequently Asked Questions

What is the IUPAC name of 6-(4-methyl-1,4-diazepan-1-yl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide?
The IUPAC name of 6-(4-methyl-1,4-diazepan-1-yl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide (CID 42518469) is 6-(4-methyl-1,4-diazepan-1-yl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(4-methyl-1,4-diazepan-1-yl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(4-methyl-1,4-diazepan-1-yl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide is CC(C)c1nccn1CCCNC(=O)c1ccc(N2CCCN(C)CC2)nc1.
What is the InChIKey of 6-(4-methyl-1,4-diazepan-1-yl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide?
The InChIKey is MJENIYMNTAJWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O/c1-17(2)20-22-9-13-27(20)11-4-8-23-21(28)18-6-7-19(24-16-18)26-12-5-10-25(3)14-15-26/h6-7,9,13,16-17H,4-5,8,10-12,14-15H2,1-3H3,(H,23,28).
What are the key properties of 6-(4-methyl-1,4-diazepan-1-yl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide?
6-(4-methyl-1,4-diazepan-1-yl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide has a molecular weight of 384.53 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methyl-1,4-diazepan-1-yl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide is sourced from PubChem (CID 42518469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).