N-[(3,4-dimethoxyphenyl)methyl]-N-phenylcarbamoyl chloride

C16H16ClNO3 — CID 24836611

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-phenylcarbamoyl chloride
SMILESCOc1ccc(CN(C(=O)Cl)c2ccccc2)cc1OC
InChIInChI=1S/C16H16ClNO3/c1-20-14-9-8-12(10-15(14)21-2)11-18(16(17)19)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
InChIKeyDMCLEAICBMCCGJ-UHFFFAOYSA-N
MW305.76 g/mol
LogP4.07
Rot. Bonds5

About N-[(3,4-dimethoxyphenyl)methyl]-N-phenylcarbamoyl chloride

N-[(3,4-dimethoxyphenyl)methyl]-N-phenylcarbamoyl chloride (PubChem CID 24836611) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-phenylcarbamoyl chloride.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-phenylcarbamoyl chloride
PubChem CID24836611
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-phenylcarbamoyl chloride
SMILESCOc1ccc(CN(C(=O)Cl)c2ccccc2)cc1OC
InChIInChI=1S/C16H16ClNO3/c1-20-14-9-8-12(10-15(14)21-2)11-18(16(17)19)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
InChIKeyDMCLEAICBMCCGJ-UHFFFAOYSA-N
XLogP4.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminophenyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 39423192
2-(3,4-dimethoxyphenyl)-N-phenyl-N-prop-2-enylacetamide
CID 52564335
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55123362
N-[(3,4-dimethoxyphenyl)methyl]-N'-ethyl-N'-phenyloxamide
CID 108985887
2-[(3,4-dimethoxyphenyl)methylamino]-N-methyl-N-phenylacetamide
CID 109003065
N-[(3,4-dimethoxyphenyl)methyl]-2-(3,7-dimethylquinolin-2-yl)sulfanyl-N-phenylacetamide
CID 1176124
N-[(3,4-dimethoxyphenyl)methyl]-N,2-dimethylpropanamide
CID 60628303
3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(4-methylphenyl)thiourea
CID 1169929
2-(N-acetylanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 113167201
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-phenylpropanamide
CID 78808087
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-phenylcarbamoyl chloride?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-phenylcarbamoyl chloride (CID 24836611) is N-[(3,4-dimethoxyphenyl)methyl]-N-phenylcarbamoyl chloride.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-phenylcarbamoyl chloride?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-phenylcarbamoyl chloride is COc1ccc(CN(C(=O)Cl)c2ccccc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-phenylcarbamoyl chloride?
The InChIKey is DMCLEAICBMCCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-20-14-9-8-12(10-15(14)21-2)11-18(16(17)19)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-phenylcarbamoyl chloride?
N-[(3,4-dimethoxyphenyl)methyl]-N-phenylcarbamoyl chloride has a molecular weight of 305.76 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-phenylcarbamoyl chloride is sourced from PubChem (CID 24836611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).