3-chloro-N-[(2S)-1-(4-ethylphenyl)-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide

C22H28ClNO3 — CID 173146094

IUPAC3-chloro-N-[(2S)-1-(4-ethylphenyl)-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
SMILESCCc1ccc(C[C@@H](CCO)NC(=O)c2ccc(OC(C)C)c(Cl)c2)cc1
InChIInChI=1S/C22H28ClNO3/c1-4-16-5-7-17(8-6-16)13-19(11-12-25)24-22(26)18-9-10-21(20(23)14-18)27-15(2)3/h5-10,14-15,19,25H,4,11-13H2,1-3H3,(H,24,26)/t19-/m1/s1
InChIKeyPMGLHUGLBXHRMO-LJQANCHMSA-N
MW389.92 g/mol
LogP4.41
Rot. Bonds9

About 3-chloro-N-[(2S)-1-(4-ethylphenyl)-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide

3-chloro-N-[(2S)-1-(4-ethylphenyl)-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide (PubChem CID 173146094) has the molecular formula C22H28ClNO3 and a molecular weight of 389.92 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-1-(4-ethylphenyl)-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(2S)-1-(4-ethylphenyl)-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
PubChem CID173146094
Molecular FormulaC22H28ClNO3
Molecular Weight389.92 g/mol
Exact Mass389.18
IUPAC Name3-chloro-N-[(2S)-1-(4-ethylphenyl)-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
SMILESCCc1ccc(C[C@@H](CCO)NC(=O)c2ccc(OC(C)C)c(Cl)c2)cc1
InChIInChI=1S/C22H28ClNO3/c1-4-16-5-7-17(8-6-16)13-19(11-12-25)24-22(26)18-9-10-21(20(23)14-18)27-15(2)3/h5-10,14-15,19,25H,4,11-13H2,1-3H3,(H,24,26)/t19-/m1/s1
InChIKeyPMGLHUGLBXHRMO-LJQANCHMSA-N
XLogP4.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.92
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[1-[4-[2-(4-chlorophenyl)-2-oxoethyl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 163499493
N-[1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 67277848
N-[1-[4-[2-(1-aminoethyl)-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 70973511
3-chloro-N-[(2S)-1-[4-(8-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 11699157
N-[1-[4-(4-butyl-5-methyl-1H-imidazol-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 142759797
3-chloro-N-[(2S)-1-[4-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 16723012
3-chloro-N-[(2S)-1-[4-[1-ethyl-2-[(1R)-1-formamidoethyl]imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 11497387
methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate
CID 68651856
3-chloro-N-[(2S)-4-hydroxy-1-[4-[1-methyl-2-[1-(sulfonylamino)ethyl]imidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide
CID 89090892
N-[(2S)-1-[4-[2-[(1R,2S)-1-acetamido-2-hydroxypropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 23630050
N-[(2S)-1-[4-[2-[(1R)-1-acetamido-3-amino-3-oxopropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 23630051
N-[(1R)-1-[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]furan-2-carboxamide
CID 68559102

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-1-(4-ethylphenyl)-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide?
The IUPAC name of 3-chloro-N-[(2S)-1-(4-ethylphenyl)-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide (CID 173146094) is 3-chloro-N-[(2S)-1-(4-ethylphenyl)-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-chloro-N-[(2S)-1-(4-ethylphenyl)-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-chloro-N-[(2S)-1-(4-ethylphenyl)-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide is CCc1ccc(C[C@@H](CCO)NC(=O)c2ccc(OC(C)C)c(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[(2S)-1-(4-ethylphenyl)-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide?
The InChIKey is PMGLHUGLBXHRMO-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28ClNO3/c1-4-16-5-7-17(8-6-16)13-19(11-12-25)24-22(26)18-9-10-21(20(23)14-18)27-15(2)3/h5-10,14-15,19,25H,4,11-13H2,1-3H3,(H,24,26)/t19-/m1/s1.
What are the key properties of 3-chloro-N-[(2S)-1-(4-ethylphenyl)-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide?
3-chloro-N-[(2S)-1-(4-ethylphenyl)-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide has a molecular weight of 389.92 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S)-1-(4-ethylphenyl)-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 173146094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).