N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-(2-naphthalen-2-ylethyl)benzamide

C31H33ClN2O — CID 68701100

IUPACN-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-(2-naphthalen-2-ylethyl)benzamide
SMILESCNc1ccc(Cl)cc1C(=O)N(CCc1ccc2ccccc2c1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H33ClN2O/c1-31(2,3)26-13-10-23(11-14-26)21-34(30(35)28-20-27(32)15-16-29(28)33-4)18-17-22-9-12-24-7-5-6-8-25(24)19-22/h5-16,19-20,33H,17-18,21H2,1-4H3
InChIKeyLVNCVPCSGQHYJF-UHFFFAOYSA-N
MW485.07 g/mol
LogP7.72
Rot. Bonds7

About N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-(2-naphthalen-2-ylethyl)benzamide

N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-(2-naphthalen-2-ylethyl)benzamide (PubChem CID 68701100) has the molecular formula C31H33ClN2O and a molecular weight of 485.07 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-(2-naphthalen-2-ylethyl)benzamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-(2-naphthalen-2-ylethyl)benzamide
PubChem CID68701100
Molecular FormulaC31H33ClN2O
Molecular Weight485.07 g/mol
Exact Mass484.23
IUPAC NameN-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-(2-naphthalen-2-ylethyl)benzamide
SMILESCNc1ccc(Cl)cc1C(=O)N(CCc1ccc2ccccc2c1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H33ClN2O/c1-31(2,3)26-13-10-23(11-14-26)21-34(30(35)28-20-27(32)15-16-29(28)33-4)18-17-22-9-12-24-7-5-6-8-25(24)19-22/h5-16,19-20,33H,17-18,21H2,1-4H3
InChIKeyLVNCVPCSGQHYJF-UHFFFAOYSA-N
XLogP7.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.07
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-(2-naphthalen-2-ylethyl)benzamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-(2-naphthalen-2-ylethyl)benzamide (CID 68701100) is N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-(2-naphthalen-2-ylethyl)benzamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-(2-naphthalen-2-ylethyl)benzamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-(2-naphthalen-2-ylethyl)benzamide is CNc1ccc(Cl)cc1C(=O)N(CCc1ccc2ccccc2c1)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-(2-naphthalen-2-ylethyl)benzamide?
The InChIKey is LVNCVPCSGQHYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O/c1-31(2,3)26-13-10-23(11-14-26)21-34(30(35)28-20-27(32)15-16-29(28)33-4)18-17-22-9-12-24-7-5-6-8-25(24)19-22/h5-16,19-20,33H,17-18,21H2,1-4H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-(2-naphthalen-2-ylethyl)benzamide?
N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-(2-naphthalen-2-ylethyl)benzamide has a molecular weight of 485.07 g/mol, XLogP of 7.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-(2-naphthalen-2-ylethyl)benzamide is sourced from PubChem (CID 68701100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).