N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-benzylpiperidine-2-carboxamide

C22H26N6O — CID 120566843

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-benzylpiperidine-2-carboxamide
SMILESNCc1nc(-c2ccc(NC(=O)C3CCCCN3Cc3ccccc3)cc2)n[nH]1
InChIInChI=1S/C22H26N6O/c23-14-20-25-21(27-26-20)17-9-11-18(12-10-17)24-22(29)19-8-4-5-13-28(19)15-16-6-2-1-3-7-16/h1-3,6-7,9-12,19H,4-5,8,13-15,23H2,(H,24,29)(H,25,26,27)
InChIKeyPVONEQDCBYTLQZ-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.92
Rot. Bonds6

About N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-benzylpiperidine-2-carboxamide

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-benzylpiperidine-2-carboxamide (PubChem CID 120566843) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-benzylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-benzylpiperidine-2-carboxamide
PubChem CID120566843
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-benzylpiperidine-2-carboxamide
SMILESNCc1nc(-c2ccc(NC(=O)C3CCCCN3Cc3ccccc3)cc2)n[nH]1
InChIInChI=1S/C22H26N6O/c23-14-20-25-21(27-26-20)17-9-11-18(12-10-17)24-22(29)19-8-4-5-13-28(19)15-16-6-2-1-3-7-16/h1-3,6-7,9-12,19H,4-5,8,13-15,23H2,(H,24,29)(H,25,26,27)
InChIKeyPVONEQDCBYTLQZ-UHFFFAOYSA-N
XLogP2.92
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(furan-2-carbonyl)piperidine-2-carboxamide
CID 120566639
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-propanoylpiperidine-2-carboxamide
CID 120566427
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 120566139
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 120566495
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxane-2-carboxamide
CID 120566581
(2S)-1-benzyl-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
CID 42461531
(2R)-1-benzyl-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
CID 42461535
2-acetyl-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126790205
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride
CID 120566098
(2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-benzylpyrrolidine-2-carboxamide
CID 91763258
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxolane-3-carboxamide
CID 120566585
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cycloheptylacetamide;hydrochloride
CID 120566812

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-benzylpiperidine-2-carboxamide?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-benzylpiperidine-2-carboxamide (CID 120566843) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-benzylpiperidine-2-carboxamide.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-benzylpiperidine-2-carboxamide?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-benzylpiperidine-2-carboxamide is NCc1nc(-c2ccc(NC(=O)C3CCCCN3Cc3ccccc3)cc2)n[nH]1.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-benzylpiperidine-2-carboxamide?
The InChIKey is PVONEQDCBYTLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c23-14-20-25-21(27-26-20)17-9-11-18(12-10-17)24-22(29)19-8-4-5-13-28(19)15-16-6-2-1-3-7-16/h1-3,6-7,9-12,19H,4-5,8,13-15,23H2,(H,24,29)(H,25,26,27).
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-benzylpiperidine-2-carboxamide?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-benzylpiperidine-2-carboxamide has a molecular weight of 390.49 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-benzylpiperidine-2-carboxamide is sourced from PubChem (CID 120566843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).