N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-[butyl(methyl)amino]benzamide

C21H26N6O — CID 120566475

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-[butyl(methyl)amino]benzamide
SMILESCCCCN(C)c1ccc(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)cc1
InChIInChI=1S/C21H26N6O/c1-3-4-13-27(2)18-11-7-16(8-12-18)21(28)23-17-9-5-15(6-10-17)20-24-19(14-22)25-26-20/h5-12H,3-4,13-14,22H2,1-2H3,(H,23,28)(H,24,25,26)
InChIKeyNOPNNOHJYSNLFG-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.42
Rot. Bonds8

About N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-[butyl(methyl)amino]benzamide

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-[butyl(methyl)amino]benzamide (PubChem CID 120566475) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-[butyl(methyl)amino]benzamide.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-[butyl(methyl)amino]benzamide
PubChem CID120566475
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-[butyl(methyl)amino]benzamide
SMILESCCCCN(C)c1ccc(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)cc1
InChIInChI=1S/C21H26N6O/c1-3-4-13-27(2)18-11-7-16(8-12-18)21(28)23-17-9-5-15(6-10-17)20-24-19(14-22)25-26-20/h5-12H,3-4,13-14,22H2,1-2H3,(H,23,28)(H,24,25,26)
InChIKeyNOPNNOHJYSNLFG-UHFFFAOYSA-N
XLogP3.42
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.42
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]-2-butoxyacetamide;hydrochloride
CID 120566810
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-propoxyacetamide
CID 120566401
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(diethylamino)acetamide;dihydrochloride
CID 120566238
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 167762724
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-methylimidazo[1,2-a]pyridine-7-carboxamide
CID 167913202
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 120567008
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2-ethoxyethoxy)acetamide
CID 120567029
(2R)-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(carbamoylamino)pentanamide
CID 120566119
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide
CID 120566661
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide;hydrochloride
CID 120566104
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-methoxy-4-(2-methylpropoxy)benzamide
CID 120566837
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylpentanamide;hydrochloride
CID 120566330

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-[butyl(methyl)amino]benzamide?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-[butyl(methyl)amino]benzamide (CID 120566475) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-[butyl(methyl)amino]benzamide.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-[butyl(methyl)amino]benzamide?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-[butyl(methyl)amino]benzamide is CCCCN(C)c1ccc(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)cc1.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-[butyl(methyl)amino]benzamide?
The InChIKey is NOPNNOHJYSNLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-3-4-13-27(2)18-11-7-16(8-12-18)21(28)23-17-9-5-15(6-10-17)20-24-19(14-22)25-26-20/h5-12H,3-4,13-14,22H2,1-2H3,(H,23,28)(H,24,25,26).
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-[butyl(methyl)amino]benzamide?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-[butyl(methyl)amino]benzamide has a molecular weight of 378.48 g/mol, XLogP of 3.42, 8 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]-4-[butyl(methyl)amino]benzamide is sourced from PubChem (CID 120566475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).