N-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-methylbenzamide

C30H31N5O2 — CID 23969539

IUPACN-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n(CC(=O)NC4CCCCC4)n3)cc2)c1
InChIInChI=1S/C30H31N5O2/c1-21-9-8-12-24(19-21)30(37)32-26-17-15-22(16-18-26)28-33-29(23-10-4-2-5-11-23)35(34-28)20-27(36)31-25-13-6-3-7-14-25/h2,4-5,8-12,15-19,25H,3,6-7,13-14,20H2,1H3,(H,31,36)(H,32,37)
InChIKeyHIXYLTPVCQLJMJ-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.62
Rot. Bonds7

About N-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-methylbenzamide

N-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-methylbenzamide (PubChem CID 23969539) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-methylbenzamide
PubChem CID23969539
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC NameN-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n(CC(=O)NC4CCCCC4)n3)cc2)c1
InChIInChI=1S/C30H31N5O2/c1-21-9-8-12-24(19-21)30(37)32-26-17-15-22(16-18-26)28-33-29(23-10-4-2-5-11-23)35(34-28)20-27(36)31-25-13-6-3-7-14-25/h2,4-5,8-12,15-19,25H,3,6-7,13-14,20H2,1H3,(H,31,36)(H,32,37)
InChIKeyHIXYLTPVCQLJMJ-UHFFFAOYSA-N
XLogP5.62
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[2-(cyclohexylamino)acetyl]amino]phenyl]-3-methylbenzamide
CID 54816361
N-(4-bromophenyl)-2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetamide
CID 1068920
N-cyclooctyl-3-methylbenzamide
CID 966011
N-cyclopentyl-2-[5-(3-methylphenyl)tetrazol-2-yl]acetamide
CID 6458492
N-[6-(cyclohexylamino)-3-pyridinyl]-3-methylbenzamide
CID 113010050
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CID 171081015
3-N-cyclohexyl-1-N-(3,4-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109052202
N-[[1-[2-(cyclopentylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-3-methylbenzamide
CID 17029444
N-cyclopentyl-2-[2-(3-methylphenyl)benzimidazol-1-yl]acetamide
CID 17032820
N-cycloheptyl-2-(7-methyl-4-oxo-2-phenylpyrazolo[1,5-d][1,2,4]triazin-5-yl)acetamide
CID 20953606
N-[4-(cyclopentylcarbamoyl)phenyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 55820403
N-[3-(cyclopentylamino)-3-oxopropyl]-3-methylbenzamide
CID 17191350

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-methylbenzamide?
The IUPAC name of N-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-methylbenzamide (CID 23969539) is N-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-methylbenzamide.
What is the SMILES notation for N-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-methylbenzamide?
The canonical SMILES for N-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n(CC(=O)NC4CCCCC4)n3)cc2)c1.
What is the InChIKey of N-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-methylbenzamide?
The InChIKey is HIXYLTPVCQLJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2/c1-21-9-8-12-24(19-21)30(37)32-26-17-15-22(16-18-26)28-33-29(23-10-4-2-5-11-23)35(34-28)20-27(36)31-25-13-6-3-7-14-25/h2,4-5,8-12,15-19,25H,3,6-7,13-14,20H2,1H3,(H,31,36)(H,32,37).
What are the key properties of N-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-methylbenzamide?
N-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-methylbenzamide has a molecular weight of 493.61 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-5-phenyl-1,2,4-triazol-3-yl]phenyl]-3-methylbenzamide is sourced from PubChem (CID 23969539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).