N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-methoxy-4-(2-methylpropoxy)benzamide

C21H25N5O3 — CID 120566837

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-methoxy-4-(2-methylpropoxy)benzamide
SMILESCOc1cc(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)ccc1OCC(C)C
InChIInChI=1S/C21H25N5O3/c1-13(2)12-29-17-9-6-15(10-18(17)28-3)21(27)23-16-7-4-14(5-8-16)20-24-19(11-22)25-26-20/h4-10,13H,11-12,22H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyHWOYVZYJMZDRBG-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.23
Rot. Bonds8

About N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-methoxy-4-(2-methylpropoxy)benzamide

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-methoxy-4-(2-methylpropoxy)benzamide (PubChem CID 120566837) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-methoxy-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-methoxy-4-(2-methylpropoxy)benzamide
PubChem CID120566837
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-methoxy-4-(2-methylpropoxy)benzamide
SMILESCOc1cc(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)ccc1OCC(C)C
InChIInChI=1S/C21H25N5O3/c1-13(2)12-29-17-9-6-15(10-18(17)28-3)21(27)23-16-7-4-14(5-8-16)20-24-19(11-22)25-26-20/h4-10,13H,11-12,22H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyHWOYVZYJMZDRBG-UHFFFAOYSA-N
XLogP3.23
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(diethylcarbamoyl)phenyl]-3-methoxy-4-(2-methylpropoxy)benzamide
CID 34317168
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylpentanamide;hydrochloride
CID 120566330
N-(4-bromo-3-methylphenyl)-3-methoxy-4-(2-methylpropoxy)benzamide
CID 18226846
N-[4-(aminomethyl)phenyl]-3,4-dimethoxybenzamide
CID 16793219
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 120566691
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-methyl-3-methylsulfanylpropanamide
CID 120566883
N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3,4-dimethoxybenzamide
CID 23102404
N-(4-acetamidophenyl)-3-ethoxy-4-(2-methylpropoxy)benzamide
CID 2549012
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-[butyl(methyl)amino]benzamide
CID 120566475
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3-methylbutyl)triazole-4-carboxamide
CID 120566761
3-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[2-(methylamino)-2-oxoethoxy]benzamide
CID 56523615
N-(4-hydroxyphenyl)-3-methoxy-4-(3-methylbutoxy)benzamide
CID 51186820

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-methoxy-4-(2-methylpropoxy)benzamide?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-methoxy-4-(2-methylpropoxy)benzamide (CID 120566837) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-methoxy-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-methoxy-4-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-methoxy-4-(2-methylpropoxy)benzamide is COc1cc(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)ccc1OCC(C)C.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-methoxy-4-(2-methylpropoxy)benzamide?
The InChIKey is HWOYVZYJMZDRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-13(2)12-29-17-9-6-15(10-18(17)28-3)21(27)23-16-7-4-14(5-8-16)20-24-19(11-22)25-26-20/h4-10,13H,11-12,22H2,1-3H3,(H,23,27)(H,24,25,26).
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-methoxy-4-(2-methylpropoxy)benzamide?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-methoxy-4-(2-methylpropoxy)benzamide has a molecular weight of 395.46 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-methoxy-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 120566837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).