4-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide

C21H31ClN4O3 — CID 55918446

IUPAC4-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide
SMILESCN(C(=O)c1ccc(NCC(=O)NC(=O)NC(C)(C)C)cc1Cl)C1CCCCC1
InChIInChI=1S/C21H31ClN4O3/c1-21(2,3)25-20(29)24-18(27)13-23-14-10-11-16(17(22)12-14)19(28)26(4)15-8-6-5-7-9-15/h10-12,15,23H,5-9,13H2,1-4H3,(H2,24,25,27,29)
InChIKeyZGWFGNRZFQWROF-UHFFFAOYSA-N
MW422.96 g/mol
LogP3.78
Rot. Bonds5

About 4-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide

4-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide (PubChem CID 55918446) has the molecular formula C21H31ClN4O3 and a molecular weight of 422.96 g/mol. Its IUPAC name is 4-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide.

Molecular Properties

Compound Name4-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide
PubChem CID55918446
Molecular FormulaC21H31ClN4O3
Molecular Weight422.96 g/mol
Exact Mass422.21
IUPAC Name4-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide
SMILESCN(C(=O)c1ccc(NCC(=O)NC(=O)NC(C)(C)C)cc1Cl)C1CCCCC1
InChIInChI=1S/C21H31ClN4O3/c1-21(2,3)25-20(29)24-18(27)13-23-14-10-11-16(17(22)12-14)19(28)26(4)15-8-6-5-7-9-15/h10-12,15,23H,5-9,13H2,1-4H3,(H2,24,25,27,29)
InChIKeyZGWFGNRZFQWROF-UHFFFAOYSA-N
XLogP3.78
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-cyclohexyl-N-methyl-4-[[2-[(2-methylphenyl)methylamino]-2-oxoethyl]amino]benzamide
CID 60539246
2-chloro-N-cyclohexyl-N-methyl-4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-2-oxoethyl]amino]benzamide
CID 86883249
4-[[2-(4-aminophenyl)acetyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide;hydrochloride
CID 119717876
2-chloro-N-cyclohexyl-N-methyl-4-[(2-pyrrolidin-2-ylacetyl)amino]benzamide;hydrochloride
CID 119717898
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide
CID 119717907
N-[3-chloro-4-[cyclohexyl(methyl)carbamoyl]phenyl]piperidine-2-carboxamide
CID 119286306
4-[[4-(aminomethyl)benzoyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide;hydrochloride
CID 119286321
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide;hydrochloride
CID 119717906
N-(cyclopentylcarbamoyl)-2-(3,4-dichloroanilino)acetamide
CID 18096476
(2S,4S)-N-[3-chloro-4-[cyclohexyl(methyl)carbamoyl]phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120621694
2-chloro-N-cyclohexyl-N-methyl-4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]benzamide
CID 55917418
4-chloro-N-cycloheptyl-2-fluoro-N-methylbenzamide
CID 112805278

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide?
The IUPAC name of 4-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide (CID 55918446) is 4-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide.
What is the SMILES notation for 4-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide?
The canonical SMILES for 4-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide is CN(C(=O)c1ccc(NCC(=O)NC(=O)NC(C)(C)C)cc1Cl)C1CCCCC1.
What is the InChIKey of 4-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide?
The InChIKey is ZGWFGNRZFQWROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN4O3/c1-21(2,3)25-20(29)24-18(27)13-23-14-10-11-16(17(22)12-14)19(28)26(4)15-8-6-5-7-9-15/h10-12,15,23H,5-9,13H2,1-4H3,(H2,24,25,27,29).
What are the key properties of 4-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide?
4-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide has a molecular weight of 422.96 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide is sourced from PubChem (CID 55918446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).