[(3-chlorophenyl)carbamoylamino] 3,3-dimethyl-2-phenoxybutanoate

C19H21ClN2O4 — CID 56997059

IUPAC[(3-chlorophenyl)carbamoylamino] 3,3-dimethyl-2-phenoxybutanoate
SMILESCC(C)(C)C(Oc1ccccc1)C(=O)ONC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C19H21ClN2O4/c1-19(2,3)16(25-15-10-5-4-6-11-15)17(23)26-22-18(24)21-14-9-7-8-13(20)12-14/h4-12,16H,1-3H3,(H2,21,22,24)
InChIKeyJFFWKHSAKJZMMX-UHFFFAOYSA-N
MW376.84 g/mol
LogP4.41
Rot. Bonds4

About [(3-chlorophenyl)carbamoylamino] 3,3-dimethyl-2-phenoxybutanoate

[(3-chlorophenyl)carbamoylamino] 3,3-dimethyl-2-phenoxybutanoate (PubChem CID 56997059) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is [(3-chlorophenyl)carbamoylamino] 3,3-dimethyl-2-phenoxybutanoate.

Molecular Properties

Compound Name[(3-chlorophenyl)carbamoylamino] 3,3-dimethyl-2-phenoxybutanoate
PubChem CID56997059
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Name[(3-chlorophenyl)carbamoylamino] 3,3-dimethyl-2-phenoxybutanoate
SMILESCC(C)(C)C(Oc1ccccc1)C(=O)ONC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C19H21ClN2O4/c1-19(2,3)16(25-15-10-5-4-6-11-15)17(23)26-22-18(24)21-14-9-7-8-13(20)12-14/h4-12,16H,1-3H3,(H2,21,22,24)
InChIKeyJFFWKHSAKJZMMX-UHFFFAOYSA-N
XLogP4.41
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxy]urea
CID 115865549
(2S)-2-[(3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61143282
1-(3-chlorophenyl)-3-(methoxymethoxy)urea
CID 110495475
1-(3-chlorophenyl)-3-(4-methoxyphenyl)urea
CID 727874
(2R)-2-(3-chlorophenoxy)-N-(3-chlorophenyl)propanamide
CID 966245
1-(3-chlorophenyl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea
CID 96504157
N-(3-chlorophenyl)acetamide;N-phenylacetamide
CID 160915382
1-(3-chlorophenyl)-3-(4-ethoxyphenyl)urea;1-(4-ethoxyphenyl)-3-phenylurea
CID 69341761
1-(2-tert-butylphenyl)-3-(3-chlorophenyl)urea
CID 3408863
N-(3-chlorophenyl)-4-propan-2-yloxybenzamide
CID 823397
ethyl 2-[(3-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537666
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616763

Frequently Asked Questions

What is the IUPAC name of [(3-chlorophenyl)carbamoylamino] 3,3-dimethyl-2-phenoxybutanoate?
The IUPAC name of [(3-chlorophenyl)carbamoylamino] 3,3-dimethyl-2-phenoxybutanoate (CID 56997059) is [(3-chlorophenyl)carbamoylamino] 3,3-dimethyl-2-phenoxybutanoate.
What is the SMILES notation for [(3-chlorophenyl)carbamoylamino] 3,3-dimethyl-2-phenoxybutanoate?
The canonical SMILES for [(3-chlorophenyl)carbamoylamino] 3,3-dimethyl-2-phenoxybutanoate is CC(C)(C)C(Oc1ccccc1)C(=O)ONC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [(3-chlorophenyl)carbamoylamino] 3,3-dimethyl-2-phenoxybutanoate?
The InChIKey is JFFWKHSAKJZMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4/c1-19(2,3)16(25-15-10-5-4-6-11-15)17(23)26-22-18(24)21-14-9-7-8-13(20)12-14/h4-12,16H,1-3H3,(H2,21,22,24).
What are the key properties of [(3-chlorophenyl)carbamoylamino] 3,3-dimethyl-2-phenoxybutanoate?
[(3-chlorophenyl)carbamoylamino] 3,3-dimethyl-2-phenoxybutanoate has a molecular weight of 376.84 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-chlorophenyl)carbamoylamino] 3,3-dimethyl-2-phenoxybutanoate is sourced from PubChem (CID 56997059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).