N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide

C21H25ClN4O3 — CID 38623146

IUPACN-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
SMILESCC(C)NC(=O)NCc1ccc(C(=O)N(C)CC(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H25ClN4O3/c1-14(2)24-21(29)23-12-15-7-9-16(10-8-15)20(28)26(3)13-19(27)25-18-6-4-5-17(22)11-18/h4-11,14H,12-13H2,1-3H3,(H,25,27)(H2,23,24,29)
InChIKeyGKSGJSKTIAWCRX-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.26
Rot. Bonds7

About N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide

N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide (PubChem CID 38623146) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
PubChem CID38623146
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC NameN-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
SMILESCC(C)NC(=O)NCc1ccc(C(=O)N(C)CC(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H25ClN4O3/c1-14(2)24-21(29)23-12-15-7-9-16(10-8-15)20(28)26(3)13-19(27)25-18-6-4-5-17(22)11-18/h4-11,14H,12-13H2,1-3H3,(H,25,27)(H2,23,24,29)
InChIKeyGKSGJSKTIAWCRX-UHFFFAOYSA-N
XLogP3.26
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide with MolForge

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Related Compounds

N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-4-phenylmethoxybenzamide
CID 33284692
N-(3,5-dichlorophenyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9206376
N-[(3-chlorophenyl)methyl]-N-methyl-3-(propan-2-ylcarbamoylamino)benzamide
CID 55648297
4-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbenzamide
CID 7719433
1-(3-chlorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 27869113
(2R)-2-amino-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methylpropanamide;hydrochloride
CID 119294392
4-bromo-N-[2-(3-chloroanilino)-2-oxoethyl]-3,5-dimethoxy-N-methylbenzamide
CID 38622669
N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 38624834
3-benzamido-N-[2-(3-chloroanilino)-2-oxoethyl]-N,4-dimethylbenzamide
CID 38620709
1-amino-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 119294398
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-3-(propan-2-ylcarbamoylamino)benzamide
CID 38035453
4-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 33292387

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide?
The IUPAC name of N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide (CID 38623146) is N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide.
What is the SMILES notation for N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide?
The canonical SMILES for N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide is CC(C)NC(=O)NCc1ccc(C(=O)N(C)CC(=O)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide?
The InChIKey is GKSGJSKTIAWCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-14(2)24-21(29)23-12-15-7-9-16(10-8-15)20(28)26(3)13-19(27)25-18-6-4-5-17(22)11-18/h4-11,14H,12-13H2,1-3H3,(H,25,27)(H2,23,24,29).
What are the key properties of N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide?
N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide has a molecular weight of 416.91 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide is sourced from PubChem (CID 38623146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).