3-(azepan-1-ylmethyl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide

C21H31N5O — CID 118792731

IUPAC3-(azepan-1-ylmethyl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide
SMILESCc1nc(C)n(CCCNC(=O)c2cccc(CN3CCCCCC3)c2)n1
InChIInChI=1S/C21H31N5O/c1-17-23-18(2)26(24-17)14-8-11-22-21(27)20-10-7-9-19(15-20)16-25-12-5-3-4-6-13-25/h7,9-10,15H,3-6,8,11-14,16H2,1-2H3,(H,22,27)
InChIKeyAPLPUEDWZCQGOI-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.09
Rot. Bonds7

About 3-(azepan-1-ylmethyl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide

3-(azepan-1-ylmethyl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide (PubChem CID 118792731) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 3-(azepan-1-ylmethyl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylmethyl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide
PubChem CID118792731
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name3-(azepan-1-ylmethyl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide
SMILESCc1nc(C)n(CCCNC(=O)c2cccc(CN3CCCCCC3)c2)n1
InChIInChI=1S/C21H31N5O/c1-17-23-18(2)26(24-17)14-8-11-22-21(27)20-10-7-9-19(15-20)16-25-12-5-3-4-6-13-25/h7,9-10,15H,3-6,8,11-14,16H2,1-2H3,(H,22,27)
InChIKeyAPLPUEDWZCQGOI-UHFFFAOYSA-N
XLogP3.09
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(azepan-1-ylmethyl)-N-[2-(1,2,4-triazol-4-yl)ethyl]benzamide
CID 118780768
N-[2-(methylamino)ethyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride
CID 119503445
2-cyclohexyl-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide
CID 72859517
3-methyl-N-(3-piperidin-1-ylpropyl)benzamide
CID 11543475
3-(methylsulfanylmethyl)-N-(3-piperidin-1-ylpropyl)benzamide
CID 143176255
N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 91793548
3,5-dichloro-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-4-methylbenzamide
CID 72896651
N-[3-(4-methylpiperazin-1-yl)propyl]-3-(morpholin-4-ylmethyl)benzamide
CID 99957182
N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-fluoro-2-hydroxybenzamide
CID 91777209
methyl 3-(3-piperidin-1-ylpropylcarbamoyl)benzoate
CID 11702224
N-(3-imidazol-1-ylpropyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 38103746
3-(morpholin-4-ylmethyl)-N-pentylbenzamide
CID 92685635

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylmethyl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide?
The IUPAC name of 3-(azepan-1-ylmethyl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide (CID 118792731) is 3-(azepan-1-ylmethyl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylmethyl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylmethyl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide is Cc1nc(C)n(CCCNC(=O)c2cccc(CN3CCCCCC3)c2)n1.
What is the InChIKey of 3-(azepan-1-ylmethyl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide?
The InChIKey is APLPUEDWZCQGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-17-23-18(2)26(24-17)14-8-11-22-21(27)20-10-7-9-19(15-20)16-25-12-5-3-4-6-13-25/h7,9-10,15H,3-6,8,11-14,16H2,1-2H3,(H,22,27).
What are the key properties of 3-(azepan-1-ylmethyl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide?
3-(azepan-1-ylmethyl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide has a molecular weight of 369.51 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylmethyl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide is sourced from PubChem (CID 118792731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).