N-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide

C17H26N4O — CID 73393405

IUPACN-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide
SMILESO=C(NCCCCc1ccccc1)C1CCC2NNNC2C1
InChIInChI=1S/C17H26N4O/c22-17(14-9-10-15-16(12-14)20-21-19-15)18-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,14-16,19-21H,4-5,8-12H2,(H,18,22)
InChIKeyRTCDXFBRDUMIEY-UHFFFAOYSA-N
MW302.42 g/mol
LogP1.28
Rot. Bonds6

About N-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide

N-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide (PubChem CID 73393405) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is N-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide
PubChem CID73393405
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC NameN-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide
SMILESO=C(NCCCCc1ccccc1)C1CCC2NNNC2C1
InChIInChI=1S/C17H26N4O/c22-17(14-9-10-15-16(12-14)20-21-19-15)18-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,14-16,19-21H,4-5,8-12H2,(H,18,22)
InChIKeyRTCDXFBRDUMIEY-UHFFFAOYSA-N
XLogP1.28
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide
CID 85453509
5-oxo-3-phenyl-N-(3-phenylpropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 74599099
4-N-tert-butyl-1-N-(3-phenylpropyl)cyclohexane-1,4-dicarboxamide
CID 109149515
4-N-[(2-fluorophenyl)methyl]-1-N-(3-phenylpropyl)cyclohexane-1,4-dicarboxamide
CID 109148357
(2S,4S)-2-methyl-6-oxo-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 97347627
5-phenyl-N-(4-pyridin-4-ylbutyl)pyrazolidine-3-carboxamide
CID 76532392
cis-(1R,2S)-2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7034638
4-N-(furan-2-ylmethyl)-1-N-(3-phenylpropyl)cyclohexane-1,4-dicarboxamide
CID 109147782
1-benzyl-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 46773938
4-N-(2-methylphenyl)-1-N-(3-phenylpropyl)cyclohexane-1,4-dicarboxamide
CID 109149525
4-N-(2-fluorophenyl)-1-N-(3-phenylpropyl)cyclohexane-1,4-dicarboxamide
CID 109149531
(3S,5S)-5-(4-phenylbutylcarbamoyl)pyrrolidine-3-sulfonic acid
CID 162205045

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide?
The IUPAC name of N-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide (CID 73393405) is N-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide?
The canonical SMILES for N-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide is O=C(NCCCCc1ccccc1)C1CCC2NNNC2C1.
What is the InChIKey of N-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide?
The InChIKey is RTCDXFBRDUMIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c22-17(14-9-10-15-16(12-14)20-21-19-15)18-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,14-16,19-21H,4-5,8-12H2,(H,18,22).
What are the key properties of N-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide?
N-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide has a molecular weight of 302.42 g/mol, XLogP of 1.28, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide is sourced from PubChem (CID 73393405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).