1-[(4-methoxyphenyl)methyl]-N-(3-piperidin-1-ylpropyl)benzotriazole-5-carboxamide

C23H29N5O2 — CID 53111224

IUPAC1-[(4-methoxyphenyl)methyl]-N-(3-piperidin-1-ylpropyl)benzotriazole-5-carboxamide
SMILESCOc1ccc(Cn2nnc3cc(C(=O)NCCCN4CCCCC4)ccc32)cc1
InChIInChI=1S/C23H29N5O2/c1-30-20-9-6-18(7-10-20)17-28-22-11-8-19(16-21(22)25-26-28)23(29)24-12-5-15-27-13-3-2-4-14-27/h6-11,16H,2-5,12-15,17H2,1H3,(H,24,29)
InChIKeyOPJZOTKDWIPOKW-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.09
Rot. Bonds8

About 1-[(4-methoxyphenyl)methyl]-N-(3-piperidin-1-ylpropyl)benzotriazole-5-carboxamide

1-[(4-methoxyphenyl)methyl]-N-(3-piperidin-1-ylpropyl)benzotriazole-5-carboxamide (PubChem CID 53111224) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-N-(3-piperidin-1-ylpropyl)benzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-N-(3-piperidin-1-ylpropyl)benzotriazole-5-carboxamide
PubChem CID53111224
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name1-[(4-methoxyphenyl)methyl]-N-(3-piperidin-1-ylpropyl)benzotriazole-5-carboxamide
SMILESCOc1ccc(Cn2nnc3cc(C(=O)NCCCN4CCCCC4)ccc32)cc1
InChIInChI=1S/C23H29N5O2/c1-30-20-9-6-18(7-10-20)17-28-22-11-8-19(16-21(22)25-26-28)23(29)24-12-5-15-27-13-3-2-4-14-27/h6-11,16H,2-5,12-15,17H2,1H3,(H,24,29)
InChIKeyOPJZOTKDWIPOKW-UHFFFAOYSA-N
XLogP3.09
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)benzotriazole-5-carboxamide
CID 53111369
1-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111176
N-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111468
2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide
CID 69276968
2-(4-methoxyphenyl)-N-(3-piperidin-1-ylpropyl)acetamide
CID 92674422
1-[(4-methoxyphenyl)methyl]-N-[(2-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53085070
N-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53111173
N-(4-acetylphenyl)-1-[(4-methoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53111154
4-(benzotriazol-1-ylmethyl)-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 17469934
N-(2-ethylphenyl)-1-[(4-methoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53111169
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 100585329
N-cyclohexyl-1-[(3-methoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53111392

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-N-(3-piperidin-1-ylpropyl)benzotriazole-5-carboxamide?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-N-(3-piperidin-1-ylpropyl)benzotriazole-5-carboxamide (CID 53111224) is 1-[(4-methoxyphenyl)methyl]-N-(3-piperidin-1-ylpropyl)benzotriazole-5-carboxamide.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-N-(3-piperidin-1-ylpropyl)benzotriazole-5-carboxamide?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-N-(3-piperidin-1-ylpropyl)benzotriazole-5-carboxamide is COc1ccc(Cn2nnc3cc(C(=O)NCCCN4CCCCC4)ccc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-N-(3-piperidin-1-ylpropyl)benzotriazole-5-carboxamide?
The InChIKey is OPJZOTKDWIPOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-30-20-9-6-18(7-10-20)17-28-22-11-8-19(16-21(22)25-26-28)23(29)24-12-5-15-27-13-3-2-4-14-27/h6-11,16H,2-5,12-15,17H2,1H3,(H,24,29).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-N-(3-piperidin-1-ylpropyl)benzotriazole-5-carboxamide?
1-[(4-methoxyphenyl)methyl]-N-(3-piperidin-1-ylpropyl)benzotriazole-5-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-N-(3-piperidin-1-ylpropyl)benzotriazole-5-carboxamide is sourced from PubChem (CID 53111224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).