4-[[2-(4-aminophenyl)acetyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide;hydrochloride

C22H27Cl2N3O2 — CID 119717876

IUPAC4-[[2-(4-aminophenyl)acetyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide;hydrochloride
SMILESCN(C(=O)c1ccc(NC(=O)Cc2ccc(N)cc2)cc1Cl)C1CCCCC1.Cl
InChIInChI=1S/C22H26ClN3O2.ClH/c1-26(18-5-3-2-4-6-18)22(28)19-12-11-17(14-20(19)23)25-21(27)13-15-7-9-16(24)10-8-15;/h7-12,14,18H,2-6,13,24H2,1H3,(H,25,27);1H
InChIKeyVFIUYMPJONSUCN-UHFFFAOYSA-N
MW436.38 g/mol
LogP4.93
Rot. Bonds5

About 4-[[2-(4-aminophenyl)acetyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide;hydrochloride

4-[[2-(4-aminophenyl)acetyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide;hydrochloride (PubChem CID 119717876) has the molecular formula C22H27Cl2N3O2 and a molecular weight of 436.38 g/mol. Its IUPAC name is 4-[[2-(4-aminophenyl)acetyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[[2-(4-aminophenyl)acetyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide;hydrochloride
PubChem CID119717876
Molecular FormulaC22H27Cl2N3O2
Molecular Weight436.38 g/mol
Exact Mass435.15
IUPAC Name4-[[2-(4-aminophenyl)acetyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide;hydrochloride
SMILESCN(C(=O)c1ccc(NC(=O)Cc2ccc(N)cc2)cc1Cl)C1CCCCC1.Cl
InChIInChI=1S/C22H26ClN3O2.ClH/c1-26(18-5-3-2-4-6-18)22(28)19-12-11-17(14-20(19)23)25-21(27)13-15-7-9-16(24)10-8-15;/h7-12,14,18H,2-6,13,24H2,1H3,(H,25,27);1H
InChIKeyVFIUYMPJONSUCN-UHFFFAOYSA-N
XLogP4.93
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(aminomethyl)benzoyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide;hydrochloride
CID 119286321
2-chloro-N-cyclohexyl-N-methyl-4-[(2-pyrrolidin-2-ylacetyl)amino]benzamide;hydrochloride
CID 119717898
4-[[2-(4-aminophenyl)acetyl]amino]-2-chloro-N,N-diethylbenzamide
CID 119712519
N-[3-chloro-4-[cyclohexyl(methyl)carbamoyl]phenyl]piperidine-2-carboxamide
CID 119286306
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide;hydrochloride
CID 119717906
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide
CID 119717907
4-amino-2-chloro-N-cyclopropyl-N-methylbenzamide;hydrochloride
CID 119722181
(2S,4S)-N-[3-chloro-4-[cyclohexyl(methyl)carbamoyl]phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120621694
4-benzyl-N-[3-chloro-4-[cyclohexyl(methyl)carbamoyl]phenyl]piperazine-1-carboxamide
CID 52665658
2-chloro-N-cyclohexyl-N-methyl-4-[[2-[(2-methylphenyl)methylamino]-2-oxoethyl]amino]benzamide
CID 60539246
4-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide
CID 55918446
3-(4-aminophenyl)-1-cycloheptyl-1-methylurea
CID 43614356

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-aminophenyl)acetyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide;hydrochloride?
The IUPAC name of 4-[[2-(4-aminophenyl)acetyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide;hydrochloride (CID 119717876) is 4-[[2-(4-aminophenyl)acetyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide;hydrochloride.
What is the SMILES notation for 4-[[2-(4-aminophenyl)acetyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide;hydrochloride?
The canonical SMILES for 4-[[2-(4-aminophenyl)acetyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide;hydrochloride is CN(C(=O)c1ccc(NC(=O)Cc2ccc(N)cc2)cc1Cl)C1CCCCC1.Cl.
What is the InChIKey of 4-[[2-(4-aminophenyl)acetyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide;hydrochloride?
The InChIKey is VFIUYMPJONSUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2.ClH/c1-26(18-5-3-2-4-6-18)22(28)19-12-11-17(14-20(19)23)25-21(27)13-15-7-9-16(24)10-8-15;/h7-12,14,18H,2-6,13,24H2,1H3,(H,25,27);1H.
What are the key properties of 4-[[2-(4-aminophenyl)acetyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide;hydrochloride?
4-[[2-(4-aminophenyl)acetyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide;hydrochloride has a molecular weight of 436.38 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-aminophenyl)acetyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 119717876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).