2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide

C23H29ClN2O3 — CID 132665365

IUPAC2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1
InChIInChI=1S/C23H29ClN2O3/c1-5-21(23(28)25-16(2)3)26(14-18-9-11-19(24)12-10-18)22(27)15-29-20-8-6-7-17(4)13-20/h6-13,16,21H,5,14-15H2,1-4H3,(H,25,28)
InChIKeyPCIBATOIBKTBIG-UHFFFAOYSA-N
MW416.95 g/mol
LogP4.36
Rot. Bonds9

About 2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide

2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132665365) has the molecular formula C23H29ClN2O3 and a molecular weight of 416.95 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide
PubChem CID132665365
Molecular FormulaC23H29ClN2O3
Molecular Weight416.95 g/mol
Exact Mass416.19
IUPAC Name2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1
InChIInChI=1S/C23H29ClN2O3/c1-5-21(23(28)25-16(2)3)26(14-18-9-11-19(24)12-10-18)22(27)15-29-20-8-6-7-17(4)13-20/h6-13,16,21H,5,14-15H2,1-4H3,(H,25,28)
InChIKeyPCIBATOIBKTBIG-UHFFFAOYSA-N
XLogP4.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262315
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132676609
(2S)-2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100652517
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132673332
N-ethyl-2-[[2-(3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132657591
2-[[2-(3-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132667171
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]butanamide
CID 132715415
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]butanamide
CID 132711731
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100677330
2-[[2-(4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132612049
2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-methylbutanamide
CID 132662020
2-[[2-(3-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132665255

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide (CID 132665365) is 2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is PCIBATOIBKTBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O3/c1-5-21(23(28)25-16(2)3)26(14-18-9-11-19(24)12-10-18)22(27)15-29-20-8-6-7-17(4)13-20/h6-13,16,21H,5,14-15H2,1-4H3,(H,25,28).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide?
2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 416.95 g/mol, XLogP of 4.36, 9 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-(3-methylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132665365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).