2-(2-chloroanilino)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)acetamide

C22H28ClN3O2 — CID 55437830

IUPAC2-(2-chloroanilino)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCN(C)c1ccc(CN(CC2CCCO2)C(=O)CNc2ccccc2Cl)cc1
InChIInChI=1S/C22H28ClN3O2/c1-25(2)18-11-9-17(10-12-18)15-26(16-19-6-5-13-28-19)22(27)14-24-21-8-4-3-7-20(21)23/h3-4,7-12,19,24H,5-6,13-16H2,1-2H3
InChIKeyKTGHNESBQMELCE-UHFFFAOYSA-N
MW401.94 g/mol
LogP4.03
Rot. Bonds8

About 2-(2-chloroanilino)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)acetamide

2-(2-chloroanilino)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 55437830) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 2-(2-chloroanilino)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(2-chloroanilino)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID55437830
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name2-(2-chloroanilino)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCN(C)c1ccc(CN(CC2CCCO2)C(=O)CNc2ccccc2Cl)cc1
InChIInChI=1S/C22H28ClN3O2/c1-25(2)18-11-9-17(10-12-18)15-26(16-19-6-5-13-28-19)22(27)14-24-21-8-4-3-7-20(21)23/h3-4,7-12,19,24H,5-6,13-16H2,1-2H3
InChIKeyKTGHNESBQMELCE-UHFFFAOYSA-N
XLogP4.03
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-(2-chloroanilino)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-2-(4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 78806114
1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 41430702
N-[[4-(dimethylamino)phenyl]methyl]-2-naphthalen-1-yl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 35526797
(3R)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylbutanamide
CID 9153527
N-[[4-(dimethylamino)phenyl]methyl]-2-naphthalen-1-yl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 35526794
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)propanamide
CID 75866466
N-[[4-(dimethylamino)phenyl]methyl]-2-(2-fluorophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40841911
N-[[4-(dimethylamino)phenyl]methyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 19118894
(3R)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41023984
N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 9202301
N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 9202300
(3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41023982

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroanilino)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(2-chloroanilino)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)acetamide (CID 55437830) is 2-(2-chloroanilino)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(2-chloroanilino)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(2-chloroanilino)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)acetamide is CN(C)c1ccc(CN(CC2CCCO2)C(=O)CNc2ccccc2Cl)cc1.
What is the InChIKey of 2-(2-chloroanilino)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is KTGHNESBQMELCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-25(2)18-11-9-17(10-12-18)15-26(16-19-6-5-13-28-19)22(27)14-24-21-8-4-3-7-20(21)23/h3-4,7-12,19,24H,5-6,13-16H2,1-2H3.
What are the key properties of 2-(2-chloroanilino)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)acetamide?
2-(2-chloroanilino)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 401.94 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroanilino)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 55437830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).