N-[(4-tert-butylphenyl)methyl]-3,4-dichloro-N-pyridin-2-ylbenzamide

C23H22Cl2N2O — CID 139583072

IUPACN-[(4-tert-butylphenyl)methyl]-3,4-dichloro-N-pyridin-2-ylbenzamide
SMILESCC(C)(C)c1ccc(CN(C(=O)c2ccc(Cl)c(Cl)c2)c2ccccn2)cc1
InChIInChI=1S/C23H22Cl2N2O/c1-23(2,3)18-10-7-16(8-11-18)15-27(21-6-4-5-13-26-21)22(28)17-9-12-19(24)20(25)14-17/h4-14H,15H2,1-3H3
InChIKeyYCVRCTKNRCCKSU-UHFFFAOYSA-N
MW413.35 g/mol
LogP6.53
Rot. Bonds4

About N-[(4-tert-butylphenyl)methyl]-3,4-dichloro-N-pyridin-2-ylbenzamide

N-[(4-tert-butylphenyl)methyl]-3,4-dichloro-N-pyridin-2-ylbenzamide (PubChem CID 139583072) has the molecular formula C23H22Cl2N2O and a molecular weight of 413.35 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-3,4-dichloro-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-3,4-dichloro-N-pyridin-2-ylbenzamide
PubChem CID139583072
Molecular FormulaC23H22Cl2N2O
Molecular Weight413.35 g/mol
Exact Mass412.11
IUPAC NameN-[(4-tert-butylphenyl)methyl]-3,4-dichloro-N-pyridin-2-ylbenzamide
SMILESCC(C)(C)c1ccc(CN(C(=O)c2ccc(Cl)c(Cl)c2)c2ccccn2)cc1
InChIInChI=1S/C23H22Cl2N2O/c1-23(2,3)18-10-7-16(8-11-18)15-27(21-6-4-5-13-26-21)22(28)17-9-12-19(24)20(25)14-17/h4-14H,15H2,1-3H3
InChIKeyYCVRCTKNRCCKSU-UHFFFAOYSA-N
XLogP6.53
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.35
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-tert-butyl-N-[[4-(dimethylamino)phenyl]methyl]-N-pyridin-2-ylbenzamide
CID 35573650
N-[(4-tert-butylphenyl)methyl]-2,4-dichloro-N-pyridin-2-ylbenzamide
CID 139583068
N-[(4-chlorophenyl)methyl]-N-pyridin-2-ylbenzamide
CID 13304853
N-[(4-tert-butylphenyl)methyl]-5-phenyl-N-pyridin-2-yl-1,2-oxazole-3-carboxamide
CID 139583066
N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-pyridin-2-ylbenzamide
CID 35573441
N-[[4-(dimethylamino)phenyl]methyl]-4-methoxy-N-pyridin-2-ylbenzamide
CID 35573662
3-ethoxy-N-[(4-ethylphenyl)methyl]-N-pyridin-2-ylbenzamide
CID 17012477
2-[benzyl(pyridin-2-yl)amino]-1-(3,4-dichlorophenyl)ethanone
CID 4625405
N-benzyl-N-tert-butyl-3,4-dichlorobenzamide
CID 888438
4-chloro-N-[(2-chlorophenyl)methyl]-N-pyridin-2-ylbenzamide
CID 35577356
N-benzyl-4-chloro-2-methyl-N-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxamide
CID 5069932
N-benzyl-2-(4-chlorophenyl)-N-pyridin-2-ylacetamide
CID 748517

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-3,4-dichloro-N-pyridin-2-ylbenzamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-3,4-dichloro-N-pyridin-2-ylbenzamide (CID 139583072) is N-[(4-tert-butylphenyl)methyl]-3,4-dichloro-N-pyridin-2-ylbenzamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-3,4-dichloro-N-pyridin-2-ylbenzamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-3,4-dichloro-N-pyridin-2-ylbenzamide is CC(C)(C)c1ccc(CN(C(=O)c2ccc(Cl)c(Cl)c2)c2ccccn2)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-3,4-dichloro-N-pyridin-2-ylbenzamide?
The InChIKey is YCVRCTKNRCCKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O/c1-23(2,3)18-10-7-16(8-11-18)15-27(21-6-4-5-13-26-21)22(28)17-9-12-19(24)20(25)14-17/h4-14H,15H2,1-3H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-3,4-dichloro-N-pyridin-2-ylbenzamide?
N-[(4-tert-butylphenyl)methyl]-3,4-dichloro-N-pyridin-2-ylbenzamide has a molecular weight of 413.35 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-3,4-dichloro-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 139583072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).