(4-chloro-2-methylphenyl) 3-[(2-phenylacetyl)amino]propanoate

C18H18ClNO3 — CID 43038692

IUPAC(4-chloro-2-methylphenyl) 3-[(2-phenylacetyl)amino]propanoate
SMILESCc1cc(Cl)ccc1OC(=O)CCNC(=O)Cc1ccccc1
InChIInChI=1S/C18H18ClNO3/c1-13-11-15(19)7-8-16(13)23-18(22)9-10-20-17(21)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyWWZYCQQSFNIDOY-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.30
Rot. Bonds6

About (4-chloro-2-methylphenyl) 3-[(2-phenylacetyl)amino]propanoate

(4-chloro-2-methylphenyl) 3-[(2-phenylacetyl)amino]propanoate (PubChem CID 43038692) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl) 3-[(2-phenylacetyl)amino]propanoate.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl) 3-[(2-phenylacetyl)amino]propanoate
PubChem CID43038692
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name(4-chloro-2-methylphenyl) 3-[(2-phenylacetyl)amino]propanoate
SMILESCc1cc(Cl)ccc1OC(=O)CCNC(=O)Cc1ccccc1
InChIInChI=1S/C18H18ClNO3/c1-13-11-15(19)7-8-16(13)23-18(22)9-10-20-17(21)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyWWZYCQQSFNIDOY-UHFFFAOYSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate
CID 19221005
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-phenylacetamide
CID 9413480
(2-methylphenyl) 2-[[2-(3-chlorophenyl)acetyl]amino]acetate
CID 110670302
ethyl 3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 50851083
2-(4-bromophenyl)-N-[2-(4-chloro-2-methylphenoxy)ethyl]acetamide
CID 113102620
N-[1-(2,4-dichlorophenyl)ethyl]-3-[(2-phenylacetyl)amino]propanamide
CID 51311614
(3-methyl-4-nitrophenyl) 3-[(2-phenylacetyl)amino]propanoate
CID 134011645
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-(4-chloro-2-methylphenoxy)propanoate
CID 42967374
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-[(2-phenylacetyl)amino]propanoate
CID 55509058
(4-chloro-2-methylphenyl) 2-(2-methylphenoxy)acetate
CID 19172654
N-[1-(4-chlorophenyl)ethyl]-3-[(2-phenylacetyl)amino]propanamide
CID 134036301
2-(4-chloro-2-methylphenoxy)-N-(2-phenoxyethyl)acetamide
CID 26903383

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl) 3-[(2-phenylacetyl)amino]propanoate?
The IUPAC name of (4-chloro-2-methylphenyl) 3-[(2-phenylacetyl)amino]propanoate (CID 43038692) is (4-chloro-2-methylphenyl) 3-[(2-phenylacetyl)amino]propanoate.
What is the SMILES notation for (4-chloro-2-methylphenyl) 3-[(2-phenylacetyl)amino]propanoate?
The canonical SMILES for (4-chloro-2-methylphenyl) 3-[(2-phenylacetyl)amino]propanoate is Cc1cc(Cl)ccc1OC(=O)CCNC(=O)Cc1ccccc1.
What is the InChIKey of (4-chloro-2-methylphenyl) 3-[(2-phenylacetyl)amino]propanoate?
The InChIKey is WWZYCQQSFNIDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-13-11-15(19)7-8-16(13)23-18(22)9-10-20-17(21)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,20,21).
What are the key properties of (4-chloro-2-methylphenyl) 3-[(2-phenylacetyl)amino]propanoate?
(4-chloro-2-methylphenyl) 3-[(2-phenylacetyl)amino]propanoate has a molecular weight of 331.80 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl) 3-[(2-phenylacetyl)amino]propanoate is sourced from PubChem (CID 43038692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).