(3-pentylphenyl) N-(2-chloroacetyl)-N-methylcarbamate

C15H20ClNO3 — CID 154207610

IUPAC(3-pentylphenyl) N-(2-chloroacetyl)-N-methylcarbamate
SMILESCCCCCc1cccc(OC(=O)N(C)C(=O)CCl)c1
InChIInChI=1S/C15H20ClNO3/c1-3-4-5-7-12-8-6-9-13(10-12)20-15(19)17(2)14(18)11-16/h6,8-10H,3-5,7,11H2,1-2H3
InChIKeyPIYMDRVFETWERJ-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.62
Rot. Bonds6

About (3-pentylphenyl) N-(2-chloroacetyl)-N-methylcarbamate

(3-pentylphenyl) N-(2-chloroacetyl)-N-methylcarbamate (PubChem CID 154207610) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is (3-pentylphenyl) N-(2-chloroacetyl)-N-methylcarbamate.

Molecular Properties

Compound Name(3-pentylphenyl) N-(2-chloroacetyl)-N-methylcarbamate
PubChem CID154207610
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name(3-pentylphenyl) N-(2-chloroacetyl)-N-methylcarbamate
SMILESCCCCCc1cccc(OC(=O)N(C)C(=O)CCl)c1
InChIInChI=1S/C15H20ClNO3/c1-3-4-5-7-12-8-6-9-13(10-12)20-15(19)17(2)14(18)11-16/h6,8-10H,3-5,7,11H2,1-2H3
InChIKeyPIYMDRVFETWERJ-UHFFFAOYSA-N
XLogP3.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-pentylphenyl) octanoate;hydrobromide
CID 174977807
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4-(3-pentadecylphenoxy)butanamide
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(3-propylphenyl) acetate
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(3-octylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate
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2-[(3-ethylphenoxy)carbonyl-methylamino]acetic acid
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2-chloro-N-[(3-methoxyphenyl)methyl]-N-propylacetamide
CID 39357859
2-chloro-N-[3-(3-ethylphenoxy)propyl]-N-methylacetamide
CID 82109404
[3-[2-(prop-2-ynylamino)ethyl]phenyl] N-methyl-N-propylcarbamate
CID 10924975
ethyl N-[2,3,5,6-tetrapentyl-4-(3-pentylphenoxy)phenyl]carbamate
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1,3-di(tetradecyl)benzene
CID 91053224

Frequently Asked Questions

What is the IUPAC name of (3-pentylphenyl) N-(2-chloroacetyl)-N-methylcarbamate?
The IUPAC name of (3-pentylphenyl) N-(2-chloroacetyl)-N-methylcarbamate (CID 154207610) is (3-pentylphenyl) N-(2-chloroacetyl)-N-methylcarbamate.
What is the SMILES notation for (3-pentylphenyl) N-(2-chloroacetyl)-N-methylcarbamate?
The canonical SMILES for (3-pentylphenyl) N-(2-chloroacetyl)-N-methylcarbamate is CCCCCc1cccc(OC(=O)N(C)C(=O)CCl)c1.
What is the InChIKey of (3-pentylphenyl) N-(2-chloroacetyl)-N-methylcarbamate?
The InChIKey is PIYMDRVFETWERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-3-4-5-7-12-8-6-9-13(10-12)20-15(19)17(2)14(18)11-16/h6,8-10H,3-5,7,11H2,1-2H3.
What are the key properties of (3-pentylphenyl) N-(2-chloroacetyl)-N-methylcarbamate?
(3-pentylphenyl) N-(2-chloroacetyl)-N-methylcarbamate has a molecular weight of 297.78 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pentylphenyl) N-(2-chloroacetyl)-N-methylcarbamate is sourced from PubChem (CID 154207610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).