3-(azepan-1-ylmethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide

C19H27N5O — CID 118765975

IUPAC3-(azepan-1-ylmethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCc1nc(C(C)NC(=O)c2cccc(CN3CCCCCC3)c2)n[nH]1
InChIInChI=1S/C19H27N5O/c1-14(18-21-15(2)22-23-18)20-19(25)17-9-7-8-16(12-17)13-24-10-5-3-4-6-11-24/h7-9,12,14H,3-6,10-11,13H2,1-2H3,(H,20,25)(H,21,22,23)
InChIKeyWUDUQWPMOJNPMT-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.98
Rot. Bonds5

About 3-(azepan-1-ylmethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide

3-(azepan-1-ylmethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 118765975) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 3-(azepan-1-ylmethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylmethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID118765975
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name3-(azepan-1-ylmethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCc1nc(C(C)NC(=O)c2cccc(CN3CCCCCC3)c2)n[nH]1
InChIInChI=1S/C19H27N5O/c1-14(18-21-15(2)22-23-18)20-19(25)17-9-7-8-16(12-17)13-24-10-5-3-4-6-11-24/h7-9,12,14H,3-6,10-11,13H2,1-2H3,(H,20,25)(H,21,22,23)
InChIKeyWUDUQWPMOJNPMT-UHFFFAOYSA-N
XLogP2.98
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azepan-1-ylmethyl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 125158325
3-(3-hydroxy-3-methylbutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 70740347
2-(azepan-1-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 86285985
2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]propanoic acid
CID 82043303
(2S,3S)-3-methyl-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]pentanoic acid
CID 92929044
N-propan-2-yl-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzamide
CID 60560652
3-[[4-(3,3-diphenylpropyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide
CID 90761877
N-(3-amino-2-methylpropyl)-3-(pyrrolidin-1-ylmethyl)benzamide
CID 119997738
N-[(1S)-1-cyanobutyl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 95284180
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
N-butan-2-yl-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43918442

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylmethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 3-(azepan-1-ylmethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide (CID 118765975) is 3-(azepan-1-ylmethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylmethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylmethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide is Cc1nc(C(C)NC(=O)c2cccc(CN3CCCCCC3)c2)n[nH]1.
What is the InChIKey of 3-(azepan-1-ylmethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is WUDUQWPMOJNPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O/c1-14(18-21-15(2)22-23-18)20-19(25)17-9-7-8-16(12-17)13-24-10-5-3-4-6-11-24/h7-9,12,14H,3-6,10-11,13H2,1-2H3,(H,20,25)(H,21,22,23).
What are the key properties of 3-(azepan-1-ylmethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
3-(azepan-1-ylmethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 341.46 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylmethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 118765975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).