3-chloro-N-[(2S)-1-(2-hydroxyethylamino)-3-(2-methyl-4-phenylphenyl)propan-2-yl]-4-propan-2-yloxybenzamide

C28H33ClN2O3 — CID 71194279

IUPAC3-chloro-N-[(2S)-1-(2-hydroxyethylamino)-3-(2-methyl-4-phenylphenyl)propan-2-yl]-4-propan-2-yloxybenzamide
SMILESCc1cc(-c2ccccc2)ccc1C[C@@H](CNCCO)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C28H33ClN2O3/c1-19(2)34-27-12-11-24(17-26(27)29)28(33)31-25(18-30-13-14-32)16-22-9-10-23(15-20(22)3)21-7-5-4-6-8-21/h4-12,15,17,19,25,30,32H,13-14,16,18H2,1-3H3,(H,31,33)/t25-/m0/s1
InChIKeyCIWYQYMBODMRRY-VWLOTQADSA-N
MW481.04 g/mol
LogP5.03
Rot. Bonds11

About 3-chloro-N-[(2S)-1-(2-hydroxyethylamino)-3-(2-methyl-4-phenylphenyl)propan-2-yl]-4-propan-2-yloxybenzamide

3-chloro-N-[(2S)-1-(2-hydroxyethylamino)-3-(2-methyl-4-phenylphenyl)propan-2-yl]-4-propan-2-yloxybenzamide (PubChem CID 71194279) has the molecular formula C28H33ClN2O3 and a molecular weight of 481.04 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-1-(2-hydroxyethylamino)-3-(2-methyl-4-phenylphenyl)propan-2-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(2S)-1-(2-hydroxyethylamino)-3-(2-methyl-4-phenylphenyl)propan-2-yl]-4-propan-2-yloxybenzamide
PubChem CID71194279
Molecular FormulaC28H33ClN2O3
Molecular Weight481.04 g/mol
Exact Mass480.22
IUPAC Name3-chloro-N-[(2S)-1-(2-hydroxyethylamino)-3-(2-methyl-4-phenylphenyl)propan-2-yl]-4-propan-2-yloxybenzamide
SMILESCc1cc(-c2ccccc2)ccc1C[C@@H](CNCCO)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C28H33ClN2O3/c1-19(2)34-27-12-11-24(17-26(27)29)28(33)31-25(18-30-13-14-32)16-22-9-10-23(15-20(22)3)21-7-5-4-6-8-21/h4-12,15,17,19,25,30,32H,13-14,16,18H2,1-3H3,(H,31,33)/t25-/m0/s1
InChIKeyCIWYQYMBODMRRY-VWLOTQADSA-N
XLogP5.03
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.04
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(2S)-1-(4-ethylphenyl)-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 173146094
3-chloro-N-[1-[4-[2-(4-chlorophenyl)-2-oxoethyl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 163499493
3-chloro-N-[1-(methylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide
CID 11611586
N-[1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 67277848
N-[1-[(2-amino-2-methylpropanoyl)amino]-3-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 56644715
(3S)-4-(4-benzamidophenyl)-3-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-2-methylbutanoic acid
CID 67277914
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
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
3-chloro-N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide
CID 118722742
3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728
N-[(3S)-1-acetyl-7-phenyl-3,4-dihydro-2H-quinolin-3-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 71194278

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-1-(2-hydroxyethylamino)-3-(2-methyl-4-phenylphenyl)propan-2-yl]-4-propan-2-yloxybenzamide?
The IUPAC name of 3-chloro-N-[(2S)-1-(2-hydroxyethylamino)-3-(2-methyl-4-phenylphenyl)propan-2-yl]-4-propan-2-yloxybenzamide (CID 71194279) is 3-chloro-N-[(2S)-1-(2-hydroxyethylamino)-3-(2-methyl-4-phenylphenyl)propan-2-yl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-chloro-N-[(2S)-1-(2-hydroxyethylamino)-3-(2-methyl-4-phenylphenyl)propan-2-yl]-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-chloro-N-[(2S)-1-(2-hydroxyethylamino)-3-(2-methyl-4-phenylphenyl)propan-2-yl]-4-propan-2-yloxybenzamide is Cc1cc(-c2ccccc2)ccc1C[C@@H](CNCCO)NC(=O)c1ccc(OC(C)C)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(2S)-1-(2-hydroxyethylamino)-3-(2-methyl-4-phenylphenyl)propan-2-yl]-4-propan-2-yloxybenzamide?
The InChIKey is CIWYQYMBODMRRY-VWLOTQADSA-N. The full InChI is InChI=1S/C28H33ClN2O3/c1-19(2)34-27-12-11-24(17-26(27)29)28(33)31-25(18-30-13-14-32)16-22-9-10-23(15-20(22)3)21-7-5-4-6-8-21/h4-12,15,17,19,25,30,32H,13-14,16,18H2,1-3H3,(H,31,33)/t25-/m0/s1.
What are the key properties of 3-chloro-N-[(2S)-1-(2-hydroxyethylamino)-3-(2-methyl-4-phenylphenyl)propan-2-yl]-4-propan-2-yloxybenzamide?
3-chloro-N-[(2S)-1-(2-hydroxyethylamino)-3-(2-methyl-4-phenylphenyl)propan-2-yl]-4-propan-2-yloxybenzamide has a molecular weight of 481.04 g/mol, XLogP of 5.03, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S)-1-(2-hydroxyethylamino)-3-(2-methyl-4-phenylphenyl)propan-2-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 71194279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).