[2-(3-amino-2,5-dimethoxyanilino)-5-chlorophenyl]-phenylmethanone

C21H19ClN2O3 — CID 170451906

IUPAC[2-(3-amino-2,5-dimethoxyanilino)-5-chlorophenyl]-phenylmethanone
SMILESCOc1cc(N)c(OC)c(Nc2ccc(Cl)cc2C(=O)c2ccccc2)c1
InChIInChI=1S/C21H19ClN2O3/c1-26-15-11-17(23)21(27-2)19(12-15)24-18-9-8-14(22)10-16(18)20(25)13-6-4-3-5-7-13/h3-12,24H,23H2,1-2H3
InChIKeyNBWKIVUUNCOQCN-UHFFFAOYSA-N
MW382.85 g/mol
LogP4.91
Rot. Bonds6

About [2-(3-amino-2,5-dimethoxyanilino)-5-chlorophenyl]-phenylmethanone

[2-(3-amino-2,5-dimethoxyanilino)-5-chlorophenyl]-phenylmethanone (PubChem CID 170451906) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is [2-(3-amino-2,5-dimethoxyanilino)-5-chlorophenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-(3-amino-2,5-dimethoxyanilino)-5-chlorophenyl]-phenylmethanone
PubChem CID170451906
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name[2-(3-amino-2,5-dimethoxyanilino)-5-chlorophenyl]-phenylmethanone
SMILESCOc1cc(N)c(OC)c(Nc2ccc(Cl)cc2C(=O)c2ccccc2)c1
InChIInChI=1S/C21H19ClN2O3/c1-26-15-11-17(23)21(27-2)19(12-15)24-18-9-8-14(22)10-16(18)20(25)13-6-4-3-5-7-13/h3-12,24H,23H2,1-2H3
InChIKeyNBWKIVUUNCOQCN-UHFFFAOYSA-N
XLogP4.91
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[5-chloro-2-(methoxyamino)phenyl]-phenylmethanone
CID 145356956
N-(2-benzoyl-4-chlorophenyl)-3,5-dichloro-4-methoxybenzamide
CID 4512455
N-(2-benzoyl-4-chlorophenyl)-3-chloro-4-methoxybenzamide
CID 2296038
5-chloro-2-(2-chloro-5-methoxyanilino)benzoic acid
CID 63539528
N-(2-benzoyl-4-bromophenyl)-5-chloro-2-methoxybenzamide
CID 4546153
5-chloro-2-(4-methoxyanilino)benzoic acid
CID 13371480
5-chloro-2-(3,5-dimethoxyanilino)benzoic acid
CID 63536953
[5-chloro-2-(cyclopropylmethylamino)phenyl]-phenylmethanone
CID 526490
[5-chloro-2-(4-nitroanilino)phenyl]-phenylmethanone
CID 3826701
methyl N-[(2-benzoyl-4-chlorophenyl)sulfamoyl]carbamate
CID 110193413
N-(2-benzoyl-4-chlorophenyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19508722
(2S)-N-(2-benzoyl-4-chlorophenyl)-2-(3-methoxyphenoxy)butanamide
CID 99952036

Frequently Asked Questions

What is the IUPAC name of [2-(3-amino-2,5-dimethoxyanilino)-5-chlorophenyl]-phenylmethanone?
The IUPAC name of [2-(3-amino-2,5-dimethoxyanilino)-5-chlorophenyl]-phenylmethanone (CID 170451906) is [2-(3-amino-2,5-dimethoxyanilino)-5-chlorophenyl]-phenylmethanone.
What is the SMILES notation for [2-(3-amino-2,5-dimethoxyanilino)-5-chlorophenyl]-phenylmethanone?
The canonical SMILES for [2-(3-amino-2,5-dimethoxyanilino)-5-chlorophenyl]-phenylmethanone is COc1cc(N)c(OC)c(Nc2ccc(Cl)cc2C(=O)c2ccccc2)c1.
What is the InChIKey of [2-(3-amino-2,5-dimethoxyanilino)-5-chlorophenyl]-phenylmethanone?
The InChIKey is NBWKIVUUNCOQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-26-15-11-17(23)21(27-2)19(12-15)24-18-9-8-14(22)10-16(18)20(25)13-6-4-3-5-7-13/h3-12,24H,23H2,1-2H3.
What are the key properties of [2-(3-amino-2,5-dimethoxyanilino)-5-chlorophenyl]-phenylmethanone?
[2-(3-amino-2,5-dimethoxyanilino)-5-chlorophenyl]-phenylmethanone has a molecular weight of 382.85 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-amino-2,5-dimethoxyanilino)-5-chlorophenyl]-phenylmethanone is sourced from PubChem (CID 170451906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).