N-[2-(azepan-1-yl)-2-phenylethyl]-1-(3-phenylpropyl)triazole-4-carboxamide

C26H33N5O — CID 45186039

IUPACN-[2-(azepan-1-yl)-2-phenylethyl]-1-(3-phenylpropyl)triazole-4-carboxamide
SMILESO=C(NCC(c1ccccc1)N1CCCCCC1)c1cn(CCCc2ccccc2)nn1
InChIInChI=1S/C26H33N5O/c32-26(24-21-31(29-28-24)19-11-14-22-12-5-3-6-13-22)27-20-25(23-15-7-4-8-16-23)30-17-9-1-2-10-18-30/h3-8,12-13,15-16,21,25H,1-2,9-11,14,17-20H2,(H,27,32)
InChIKeyMPPXVCNKQMOGNE-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.26
Rot. Bonds9

About N-[2-(azepan-1-yl)-2-phenylethyl]-1-(3-phenylpropyl)triazole-4-carboxamide

N-[2-(azepan-1-yl)-2-phenylethyl]-1-(3-phenylpropyl)triazole-4-carboxamide (PubChem CID 45186039) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-phenylethyl]-1-(3-phenylpropyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-phenylethyl]-1-(3-phenylpropyl)triazole-4-carboxamide
PubChem CID45186039
Molecular FormulaC26H33N5O
Molecular Weight431.58 g/mol
Exact Mass431.27
IUPAC NameN-[2-(azepan-1-yl)-2-phenylethyl]-1-(3-phenylpropyl)triazole-4-carboxamide
SMILESO=C(NCC(c1ccccc1)N1CCCCCC1)c1cn(CCCc2ccccc2)nn1
InChIInChI=1S/C26H33N5O/c32-26(24-21-31(29-28-24)19-11-14-22-12-5-3-6-13-22)27-20-25(23-15-7-4-8-16-23)30-17-9-1-2-10-18-30/h3-8,12-13,15-16,21,25H,1-2,9-11,14,17-20H2,(H,27,32)
InChIKeyMPPXVCNKQMOGNE-UHFFFAOYSA-N
XLogP4.26
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-phenyl-2-piperidin-1-ylethyl]-1-(3-phenylpropyl)triazole-4-carboxamide
CID 42151013
1-(2-aminoethyl)-N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]triazole-4-carboxamide
CID 70786137
[1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42112383
N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2H-triazole-4-carboxamide
CID 112732701
6-oxo-N-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]-1-propylpyridazine-3-carboxamide
CID 30333373
N-[2-(1-phenylpyrazol-4-yl)ethyl]-1-(2-piperidin-1-ylethyl)triazole-4-carboxamide
CID 25460286
[(3R)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 26393027
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-(3-phenylpropyl)oxamide
CID 7639481
N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-2-phenylacetamide
CID 34952082
5-chloro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]furan-2-carboxamide
CID 30334540
N-[2-(azepan-1-yl)-2-phenylethyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 74231388
N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide
CID 87008768

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-phenylethyl]-1-(3-phenylpropyl)triazole-4-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-phenylethyl]-1-(3-phenylpropyl)triazole-4-carboxamide (CID 45186039) is N-[2-(azepan-1-yl)-2-phenylethyl]-1-(3-phenylpropyl)triazole-4-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-phenylethyl]-1-(3-phenylpropyl)triazole-4-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-phenylethyl]-1-(3-phenylpropyl)triazole-4-carboxamide is O=C(NCC(c1ccccc1)N1CCCCCC1)c1cn(CCCc2ccccc2)nn1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-phenylethyl]-1-(3-phenylpropyl)triazole-4-carboxamide?
The InChIKey is MPPXVCNKQMOGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O/c32-26(24-21-31(29-28-24)19-11-14-22-12-5-3-6-13-22)27-20-25(23-15-7-4-8-16-23)30-17-9-1-2-10-18-30/h3-8,12-13,15-16,21,25H,1-2,9-11,14,17-20H2,(H,27,32).
What are the key properties of N-[2-(azepan-1-yl)-2-phenylethyl]-1-(3-phenylpropyl)triazole-4-carboxamide?
N-[2-(azepan-1-yl)-2-phenylethyl]-1-(3-phenylpropyl)triazole-4-carboxamide has a molecular weight of 431.58 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-phenylethyl]-1-(3-phenylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 45186039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).