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

C18H25N5O — CID 118780768

IUPAC3-(azepan-1-ylmethyl)-N-[2-(1,2,4-triazol-4-yl)ethyl]benzamide
SMILESO=C(NCCn1cnnc1)c1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C18H25N5O/c24-18(19-8-11-23-14-20-21-15-23)17-7-5-6-16(12-17)13-22-9-3-1-2-4-10-22/h5-7,12,14-15H,1-4,8-11,13H2,(H,19,24)
InChIKeyBVUKZSOBMRWTTQ-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.08
Rot. Bonds6

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

3-(azepan-1-ylmethyl)-N-[2-(1,2,4-triazol-4-yl)ethyl]benzamide (PubChem CID 118780768) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-(azepan-1-ylmethyl)-N-[2-(1,2,4-triazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylmethyl)-N-[2-(1,2,4-triazol-4-yl)ethyl]benzamide
PubChem CID118780768
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name3-(azepan-1-ylmethyl)-N-[2-(1,2,4-triazol-4-yl)ethyl]benzamide
SMILESO=C(NCCn1cnnc1)c1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C18H25N5O/c24-18(19-8-11-23-14-20-21-15-23)17-7-5-6-16(12-17)13-22-9-3-1-2-4-10-22/h5-7,12,14-15H,1-4,8-11,13H2,(H,19,24)
InChIKeyBVUKZSOBMRWTTQ-UHFFFAOYSA-N
XLogP2.08
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(methylamino)ethyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride
CID 119503445
3-(azepan-1-ylmethyl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]benzamide
CID 118792731
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-chloro-N-(2-piperidin-1-ylethyl)benzamide
CID 4581034
2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]propanoic acid
CID 82043303
N-(3-amino-2-methylpropyl)-3-(pyrrolidin-1-ylmethyl)benzamide
CID 119997738
3-(azepan-1-ylmethyl)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]benzamide
CID 99974339
N-[3-(imidazol-1-ylmethyl)phenyl]-3-(piperidin-1-ylmethyl)benzamide
CID 155951666
3-methyl-N-(2-piperidin-1-ylethyl)benzamide;hydrochloride
CID 126477808
N-[2-(ethylamino)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide;dihydrochloride
CID 119507486
3-(morpholin-4-ylmethyl)-N-pentylbenzamide
CID 92685635

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylmethyl)-N-[2-(1,2,4-triazol-4-yl)ethyl]benzamide?
The IUPAC name of 3-(azepan-1-ylmethyl)-N-[2-(1,2,4-triazol-4-yl)ethyl]benzamide (CID 118780768) is 3-(azepan-1-ylmethyl)-N-[2-(1,2,4-triazol-4-yl)ethyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylmethyl)-N-[2-(1,2,4-triazol-4-yl)ethyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylmethyl)-N-[2-(1,2,4-triazol-4-yl)ethyl]benzamide is O=C(NCCn1cnnc1)c1cccc(CN2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylmethyl)-N-[2-(1,2,4-triazol-4-yl)ethyl]benzamide?
The InChIKey is BVUKZSOBMRWTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c24-18(19-8-11-23-14-20-21-15-23)17-7-5-6-16(12-17)13-22-9-3-1-2-4-10-22/h5-7,12,14-15H,1-4,8-11,13H2,(H,19,24).
What are the key properties of 3-(azepan-1-ylmethyl)-N-[2-(1,2,4-triazol-4-yl)ethyl]benzamide?
3-(azepan-1-ylmethyl)-N-[2-(1,2,4-triazol-4-yl)ethyl]benzamide has a molecular weight of 327.43 g/mol, XLogP of 2.08, 6 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-[2-(1,2,4-triazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 118780768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).