N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide

C29H32N4O — CID 163407727

IUPACN-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide
SMILESCc1cnn(Cc2ccc(Cc3cccc(C(=O)NCc4c(C)cc(CN)cc4C)c3)cc2)c1
InChIInChI=1S/C29H32N4O/c1-20-16-32-33(18-20)19-24-9-7-23(8-10-24)13-25-5-4-6-27(14-25)29(34)31-17-28-21(2)11-26(15-30)12-22(28)3/h4-12,14,16,18H,13,15,17,19,30H2,1-3H3,(H,31,34)
InChIKeyZMEYSATZIFEUPK-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.84
Rot. Bonds8

About N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide

N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide (PubChem CID 163407727) has the molecular formula C29H32N4O and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide
PubChem CID163407727
Molecular FormulaC29H32N4O
Molecular Weight452.60 g/mol
Exact Mass452.26
IUPAC NameN-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide
SMILESCc1cnn(Cc2ccc(Cc3cccc(C(=O)NCc4c(C)cc(CN)cc4C)c3)cc2)c1
InChIInChI=1S/C29H32N4O/c1-20-16-32-33(18-20)19-24-9-7-23(8-10-24)13-25-5-4-6-27(14-25)29(34)31-17-28-21(2)11-26(15-30)12-22(28)3/h4-12,14,16,18H,13,15,17,19,30H2,1-3H3,(H,31,34)
InChIKeyZMEYSATZIFEUPK-UHFFFAOYSA-N
XLogP4.84
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-4-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)isoquinoline-6-carboxamide
CID 118660909
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CID 12004418
4-[5-(1-Methylpyrazol-4-yl)pyridin-3-yl]benzamide
CID 145915878
4-phenyl-N-[4-[propyl(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)amino]butyl]benzamide
CID 52937776
4-phenyl-N-[4-[propyl-[(5S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]butyl]benzamide
CID 52937876
3-[(4-chloro-1H-pyrazol-1-yl)methyl]-N-isobutylbenzamide
CID 3238106
6-(3-aminopropyl)-4-phenyl-9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one
CID 15982612
3-[2-{[(1-Naphthylmethyl)amino]carbonyl}-4-(1Hpyrazol-1-ylmethyl)phenyl]propanoic aci
CID 23017180
1-(4-Benzoyl-2-methylpiperazin-1-yl)-2-[4-(1-methylpyrazol-4-yl)phenyl]ethane-1,2-dione
CID 44191530
6-(2-aminoethyl)-9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one
CID 44443518
6-(3-aminopropyl)-9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one
CID 44443519
6-(3-aminopropyl)-9-(1-methyl-1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one
CID 44443524

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide?
The IUPAC name of N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide (CID 163407727) is N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide.
What is the SMILES notation for N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide?
The canonical SMILES for N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide is Cc1cnn(Cc2ccc(Cc3cccc(C(=O)NCc4c(C)cc(CN)cc4C)c3)cc2)c1.
What is the InChIKey of N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide?
The InChIKey is ZMEYSATZIFEUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O/c1-20-16-32-33(18-20)19-24-9-7-23(8-10-24)13-25-5-4-6-27(14-25)29(34)31-17-28-21(2)11-26(15-30)12-22(28)3/h4-12,14,16,18H,13,15,17,19,30H2,1-3H3,(H,31,34).
What are the key properties of N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide?
N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide has a molecular weight of 452.60 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide is sourced from PubChem (CID 163407727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).