1-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide

C25H34ClN3O2 — CID 53320316

IUPAC1-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide
SMILESCc1cc(C(=O)NCc2cc(Cl)ccc2CN)cc(C(=O)N(CC(C)C)CC(C)C)c1
InChIInChI=1S/C25H34ClN3O2/c1-16(2)14-29(15-17(3)4)25(31)21-9-18(5)8-20(10-21)24(30)28-13-22-11-23(26)7-6-19(22)12-27/h6-11,16-17H,12-15,27H2,1-5H3,(H,28,30)
InChIKeyKSFQRZNIHNEUEG-UHFFFAOYSA-N
MW444.02 g/mol
LogP4.79
Rot. Bonds9

About 1-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide

1-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide (PubChem CID 53320316) has the molecular formula C25H34ClN3O2 and a molecular weight of 444.02 g/mol. Its IUPAC name is 1-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide
PubChem CID53320316
Molecular FormulaC25H34ClN3O2
Molecular Weight444.02 g/mol
Exact Mass443.23
IUPAC Name1-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide
SMILESCc1cc(C(=O)NCc2cc(Cl)ccc2CN)cc(C(=O)N(CC(C)C)CC(C)C)c1
InChIInChI=1S/C25H34ClN3O2/c1-16(2)14-29(15-17(3)4)25(31)21-9-18(5)8-20(10-21)24(30)28-13-22-11-23(26)7-6-19(22)12-27/h6-11,16-17H,12-15,27H2,1-5H3,(H,28,30)
InChIKeyKSFQRZNIHNEUEG-UHFFFAOYSA-N
XLogP4.79
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.02
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide (CID 53320316) is 1-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide is Cc1cc(C(=O)NCc2cc(Cl)ccc2CN)cc(C(=O)N(CC(C)C)CC(C)C)c1.
What is the InChIKey of 1-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide?
The InChIKey is KSFQRZNIHNEUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O2/c1-16(2)14-29(15-17(3)4)25(31)21-9-18(5)8-20(10-21)24(30)28-13-22-11-23(26)7-6-19(22)12-27/h6-11,16-17H,12-15,27H2,1-5H3,(H,28,30).
What are the key properties of 1-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide?
1-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide has a molecular weight of 444.02 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 53320316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).