2-[2-chloro-4-[(5-chlorothiophen-2-yl)methyl-methylamino]phenyl]-2-(4-chlorophenyl)propanamide

C21H19Cl3N2OS — CID 172853206

IUPAC2-[2-chloro-4-[(5-chlorothiophen-2-yl)methyl-methylamino]phenyl]-2-(4-chlorophenyl)propanamide
SMILESCN(Cc1ccc(Cl)s1)c1ccc(C(C)(C(N)=O)c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C21H19Cl3N2OS/c1-21(20(25)27,13-3-5-14(22)6-4-13)17-9-7-15(11-18(17)23)26(2)12-16-8-10-19(24)28-16/h3-11H,12H2,1-2H3,(H2,25,27)
InChIKeyYIRHGPJRHDITTI-UHFFFAOYSA-N
MW453.82 g/mol
LogP6.14
Rot. Bonds6

About 2-[2-chloro-4-[(5-chlorothiophen-2-yl)methyl-methylamino]phenyl]-2-(4-chlorophenyl)propanamide

2-[2-chloro-4-[(5-chlorothiophen-2-yl)methyl-methylamino]phenyl]-2-(4-chlorophenyl)propanamide (PubChem CID 172853206) has the molecular formula C21H19Cl3N2OS and a molecular weight of 453.82 g/mol. Its IUPAC name is 2-[2-chloro-4-[(5-chlorothiophen-2-yl)methyl-methylamino]phenyl]-2-(4-chlorophenyl)propanamide.

Molecular Properties

Compound Name2-[2-chloro-4-[(5-chlorothiophen-2-yl)methyl-methylamino]phenyl]-2-(4-chlorophenyl)propanamide
PubChem CID172853206
Molecular FormulaC21H19Cl3N2OS
Molecular Weight453.82 g/mol
Exact Mass452.03
IUPAC Name2-[2-chloro-4-[(5-chlorothiophen-2-yl)methyl-methylamino]phenyl]-2-(4-chlorophenyl)propanamide
SMILESCN(Cc1ccc(Cl)s1)c1ccc(C(C)(C(N)=O)c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C21H19Cl3N2OS/c1-21(20(25)27,13-3-5-14(22)6-4-13)17-9-7-15(11-18(17)23)26(2)12-16-8-10-19(24)28-16/h3-11H,12H2,1-2H3,(H2,25,27)
InChIKeyYIRHGPJRHDITTI-UHFFFAOYSA-N
XLogP6.14
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.82
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoic acid
CID 102822767
2-methylpropyl N-[2-chloro-4-[(5-chlorothiophen-2-yl)methyl-methylamino]phenyl]carbamate
CID 67267595
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-methylbenzoic acid
CID 62136632
4-(aminomethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylaniline
CID 61438708
5-chloro-2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzenecarboximidamide
CID 62494096
5-amino-2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzamide
CID 61438183
2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 107278624
1-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-nitrophenyl]ethanone
CID 104613559
4-(2-aminopropyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylaniline
CID 63816137
4-[(1R)-1-aminoethyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylaniline
CID 78934665
4-amino-3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoic acid
CID 82786044
5-N-[(5-chlorothiophen-2-yl)methyl]-5-N-methylpyridine-3,5-diamine
CID 104533337

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(5-chlorothiophen-2-yl)methyl-methylamino]phenyl]-2-(4-chlorophenyl)propanamide?
The IUPAC name of 2-[2-chloro-4-[(5-chlorothiophen-2-yl)methyl-methylamino]phenyl]-2-(4-chlorophenyl)propanamide (CID 172853206) is 2-[2-chloro-4-[(5-chlorothiophen-2-yl)methyl-methylamino]phenyl]-2-(4-chlorophenyl)propanamide.
What is the SMILES notation for 2-[2-chloro-4-[(5-chlorothiophen-2-yl)methyl-methylamino]phenyl]-2-(4-chlorophenyl)propanamide?
The canonical SMILES for 2-[2-chloro-4-[(5-chlorothiophen-2-yl)methyl-methylamino]phenyl]-2-(4-chlorophenyl)propanamide is CN(Cc1ccc(Cl)s1)c1ccc(C(C)(C(N)=O)c2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 2-[2-chloro-4-[(5-chlorothiophen-2-yl)methyl-methylamino]phenyl]-2-(4-chlorophenyl)propanamide?
The InChIKey is YIRHGPJRHDITTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3N2OS/c1-21(20(25)27,13-3-5-14(22)6-4-13)17-9-7-15(11-18(17)23)26(2)12-16-8-10-19(24)28-16/h3-11H,12H2,1-2H3,(H2,25,27).
What are the key properties of 2-[2-chloro-4-[(5-chlorothiophen-2-yl)methyl-methylamino]phenyl]-2-(4-chlorophenyl)propanamide?
2-[2-chloro-4-[(5-chlorothiophen-2-yl)methyl-methylamino]phenyl]-2-(4-chlorophenyl)propanamide has a molecular weight of 453.82 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(5-chlorothiophen-2-yl)methyl-methylamino]phenyl]-2-(4-chlorophenyl)propanamide is sourced from PubChem (CID 172853206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).