N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylcarbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide

C22H27Cl2N3O3 — CID 10204371

IUPACN-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylcarbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCN(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CNC(=O)C(C)(C)C)cc1
InChIInChI=1S/C22H27Cl2N3O3/c1-22(2,3)20(29)25-12-14-5-8-16(9-6-14)26-21(30)27(4)13-19(28)15-7-10-17(23)18(24)11-15/h5-11,19,28H,12-13H2,1-4H3,(H,25,29)(H,26,30)/t19-/m1/s1
InChIKeyJTZAQLRMOKJWRW-LJQANCHMSA-N
MW452.38 g/mol
LogP4.85
Rot. Bonds6

About N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylcarbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide

N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylcarbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide (PubChem CID 10204371) has the molecular formula C22H27Cl2N3O3 and a molecular weight of 452.38 g/mol. Its IUPAC name is N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylcarbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylcarbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide
PubChem CID10204371
Molecular FormulaC22H27Cl2N3O3
Molecular Weight452.38 g/mol
Exact Mass451.14
IUPAC NameN-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylcarbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCN(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CNC(=O)C(C)(C)C)cc1
InChIInChI=1S/C22H27Cl2N3O3/c1-22(2,3)20(29)25-12-14-5-8-16(9-6-14)26-21(30)27(4)13-19(28)15-7-10-17(23)18(24)11-15/h5-11,19,28H,12-13H2,1-4H3,(H,25,29)(H,26,30)/t19-/m1/s1
InChIKeyJTZAQLRMOKJWRW-LJQANCHMSA-N
XLogP4.85
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylcarbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylcarbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide (CID 10204371) is N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylcarbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylcarbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylcarbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide is CN(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CNC(=O)C(C)(C)C)cc1.
What is the InChIKey of N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylcarbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide?
The InChIKey is JTZAQLRMOKJWRW-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27Cl2N3O3/c1-22(2,3)20(29)25-12-14-5-8-16(9-6-14)26-21(30)27(4)13-19(28)15-7-10-17(23)18(24)11-15/h5-11,19,28H,12-13H2,1-4H3,(H,25,29)(H,26,30)/t19-/m1/s1.
What are the key properties of N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylcarbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide?
N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylcarbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide has a molecular weight of 452.38 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylcarbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 10204371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).