5-chloro-N-[(4-cyclobutylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(propan-2-ylamino)benzamide

C29H31Cl3N2O — CID 68699851

IUPAC5-chloro-N-[(4-cyclobutylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(propan-2-ylamino)benzamide
SMILESCC(C)Nc1ccc(Cl)cc1C(=O)N(CCc1ccc(Cl)c(Cl)c1)Cc1ccc(C2CCC2)cc1
InChIInChI=1S/C29H31Cl3N2O/c1-19(2)33-28-13-11-24(30)17-25(28)29(35)34(15-14-20-8-12-26(31)27(32)16-20)18-21-6-9-23(10-7-21)22-4-3-5-22/h6-13,16-17,19,22,33H,3-5,14-15,18H2,1-2H3
InChIKeyUOBMHRIKXGERBZ-UHFFFAOYSA-N
MW529.94 g/mol
LogP8.62
Rot. Bonds9

About 5-chloro-N-[(4-cyclobutylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(propan-2-ylamino)benzamide

5-chloro-N-[(4-cyclobutylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(propan-2-ylamino)benzamide (PubChem CID 68699851) has the molecular formula C29H31Cl3N2O and a molecular weight of 529.94 g/mol. Its IUPAC name is 5-chloro-N-[(4-cyclobutylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(propan-2-ylamino)benzamide.

Molecular Properties

Compound Name5-chloro-N-[(4-cyclobutylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(propan-2-ylamino)benzamide
PubChem CID68699851
Molecular FormulaC29H31Cl3N2O
Molecular Weight529.94 g/mol
Exact Mass528.15
IUPAC Name5-chloro-N-[(4-cyclobutylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(propan-2-ylamino)benzamide
SMILESCC(C)Nc1ccc(Cl)cc1C(=O)N(CCc1ccc(Cl)c(Cl)c1)Cc1ccc(C2CCC2)cc1
InChIInChI=1S/C29H31Cl3N2O/c1-19(2)33-28-13-11-24(30)17-25(28)29(35)34(15-14-20-8-12-26(31)27(32)16-20)18-21-6-9-23(10-7-21)22-4-3-5-22/h6-13,16-17,19,22,33H,3-5,14-15,18H2,1-2H3
InChIKeyUOBMHRIKXGERBZ-UHFFFAOYSA-N
XLogP8.62
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.94
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-N-[(4-cyclopentylphenyl)methyl]-2-(ethylamino)-N-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 68696423
5-chloro-2-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 87542922
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(methylamino)benzamide
CID 68702574
3,5-dichloro-N-[(4-cyclopropylphenyl)methyl]-2-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 68698818
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(methylamino)-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]benzamide
CID 68699722
N-[(4-tert-butylphenyl)methyl]-5-chloro-2-(methylamino)-N-(2-naphthalen-2-ylethyl)benzamide
CID 68701100
5-chloro-N-[(4-cyclopropyl-3-fluorophenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 68699676
5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-2-(methylamino)pyridine-3-carboxamide
CID 87542554
N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(3-chloro-5-cyclopropylphenyl)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide
CID 88930092
5-chloro-2-(methylamino)-N-[2-(4-methylphenyl)ethyl]-N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]benzamide
CID 87542288
N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide
CID 87237985
2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 87543735

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4-cyclobutylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(propan-2-ylamino)benzamide?
The IUPAC name of 5-chloro-N-[(4-cyclobutylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(propan-2-ylamino)benzamide (CID 68699851) is 5-chloro-N-[(4-cyclobutylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(propan-2-ylamino)benzamide.
What is the SMILES notation for 5-chloro-N-[(4-cyclobutylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(propan-2-ylamino)benzamide?
The canonical SMILES for 5-chloro-N-[(4-cyclobutylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(propan-2-ylamino)benzamide is CC(C)Nc1ccc(Cl)cc1C(=O)N(CCc1ccc(Cl)c(Cl)c1)Cc1ccc(C2CCC2)cc1.
What is the InChIKey of 5-chloro-N-[(4-cyclobutylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(propan-2-ylamino)benzamide?
The InChIKey is UOBMHRIKXGERBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl3N2O/c1-19(2)33-28-13-11-24(30)17-25(28)29(35)34(15-14-20-8-12-26(31)27(32)16-20)18-21-6-9-23(10-7-21)22-4-3-5-22/h6-13,16-17,19,22,33H,3-5,14-15,18H2,1-2H3.
What are the key properties of 5-chloro-N-[(4-cyclobutylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(propan-2-ylamino)benzamide?
5-chloro-N-[(4-cyclobutylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(propan-2-ylamino)benzamide has a molecular weight of 529.94 g/mol, XLogP of 8.62, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(4-cyclobutylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(propan-2-ylamino)benzamide is sourced from PubChem (CID 68699851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).