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

C28H30N4O — CID 163407726

IUPACN-[[4-(aminomethyl)-2-methylphenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide
SMILESCc1cnn(Cc2ccc(Cc3cccc(C(=O)NCc4ccc(CN)cc4C)c3)cc2)c1
InChIInChI=1S/C28H30N4O/c1-20-16-31-32(18-20)19-23-8-6-22(7-9-23)13-24-4-3-5-26(14-24)28(33)30-17-27-11-10-25(15-29)12-21(27)2/h3-12,14,16,18H,13,15,17,19,29H2,1-2H3,(H,30,33)
InChIKeyGISQVARMDIQSOG-UHFFFAOYSA-N
MW438.58 g/mol
LogP4.53
Rot. Bonds8

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

N-[[4-(aminomethyl)-2-methylphenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide (PubChem CID 163407726) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is N-[[4-(aminomethyl)-2-methylphenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)-2-methylphenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide
PubChem CID163407726
Molecular FormulaC28H30N4O
Molecular Weight438.58 g/mol
Exact Mass438.24
IUPAC NameN-[[4-(aminomethyl)-2-methylphenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide
SMILESCc1cnn(Cc2ccc(Cc3cccc(C(=O)NCc4ccc(CN)cc4C)c3)cc2)c1
InChIInChI=1S/C28H30N4O/c1-20-16-31-32(18-20)19-23-8-6-22(7-9-23)13-24-4-3-5-26(14-24)28(33)30-17-27-11-10-25(15-29)12-21(27)2/h3-12,14,16,18H,13,15,17,19,29H2,1-2H3,(H,30,33)
InChIKeyGISQVARMDIQSOG-UHFFFAOYSA-N
XLogP4.53
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)-2-methylphenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide?
The IUPAC name of N-[[4-(aminomethyl)-2-methylphenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide (CID 163407726) is N-[[4-(aminomethyl)-2-methylphenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide.
What is the SMILES notation for N-[[4-(aminomethyl)-2-methylphenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide?
The canonical SMILES for N-[[4-(aminomethyl)-2-methylphenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide is Cc1cnn(Cc2ccc(Cc3cccc(C(=O)NCc4ccc(CN)cc4C)c3)cc2)c1.
What is the InChIKey of N-[[4-(aminomethyl)-2-methylphenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide?
The InChIKey is GISQVARMDIQSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O/c1-20-16-31-32(18-20)19-23-8-6-22(7-9-23)13-24-4-3-5-26(14-24)28(33)30-17-27-11-10-25(15-29)12-21(27)2/h3-12,14,16,18H,13,15,17,19,29H2,1-2H3,(H,30,33).
What are the key properties of N-[[4-(aminomethyl)-2-methylphenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide?
N-[[4-(aminomethyl)-2-methylphenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide has a molecular weight of 438.58 g/mol, XLogP of 4.53, 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-methylphenyl]methyl]-3-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]benzamide is sourced from PubChem (CID 163407726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).