2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C33H39ClN2O3 — CID 133177867

IUPAC2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCC(C)c1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1)C(Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C33H39ClN2O3/c1-24(2)29-15-9-10-16-31(29)39-23-32(37)36(22-26-17-19-27(34)20-18-26)30(21-25-11-5-3-6-12-25)33(38)35-28-13-7-4-8-14-28/h3,5-6,9-12,15-20,24,28,30H,4,7-8,13-14,21-23H2,1-2H3,(H,35,38)
InChIKeyKRZXBUOUOGWTQK-UHFFFAOYSA-N
MW547.14 g/mol
LogP6.93
Rot. Bonds11

About 2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133177867) has the molecular formula C33H39ClN2O3 and a molecular weight of 547.14 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133177867
Molecular FormulaC33H39ClN2O3
Molecular Weight547.14 g/mol
Exact Mass546.26
IUPAC Name2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCC(C)c1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1)C(Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C33H39ClN2O3/c1-24(2)29-15-9-10-16-31(29)39-23-32(37)36(22-26-17-19-27(34)20-18-26)30(21-25-11-5-3-6-12-25)33(38)35-28-13-7-4-8-14-28/h3,5-6,9-12,15-20,24,28,30H,4,7-8,13-14,21-23H2,1-2H3,(H,35,38)
InChIKeyKRZXBUOUOGWTQK-UHFFFAOYSA-N
XLogP6.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.14
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175887
(2R)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 100562213
(2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 100562207
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100656375
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133251569
(2R)-2-[(4-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100600739
(2R)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100506465
(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100585719
(2S)-2-[(4-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 100604461
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100513469
(2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504153
(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100604374

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133177867) is 2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is CC(C)c1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1)C(Cc1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is KRZXBUOUOGWTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClN2O3/c1-24(2)29-15-9-10-16-31(29)39-23-32(37)36(22-26-17-19-27(34)20-18-26)30(21-25-11-5-3-6-12-25)33(38)35-28-13-7-4-8-14-28/h3,5-6,9-12,15-20,24,28,30H,4,7-8,13-14,21-23H2,1-2H3,(H,35,38).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 547.14 g/mol, XLogP of 6.93, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133177867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).