N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide;hydrochloride

C23H30Cl2N2O3S — CID 71184573

IUPACN-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide;hydrochloride
SMILESCC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)C1CCC(CN)(c2cccc(Cl)c2)CC1.Cl
InChIInChI=1S/C23H29ClN2O3S.ClH/c1-17(27)26(15-18-6-8-22(9-7-18)30(2,28)29)21-10-12-23(16-25,13-11-21)19-4-3-5-20(24)14-19;/h3-9,14,21H,10-13,15-16,25H2,1-2H3;1H
InChIKeyKEEXYTBFABAMMT-UHFFFAOYSA-N
MW485.48 g/mol
LogP4.35
Rot. Bonds6

About N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide;hydrochloride

N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide;hydrochloride (PubChem CID 71184573) has the molecular formula C23H30Cl2N2O3S and a molecular weight of 485.48 g/mol. Its IUPAC name is N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide;hydrochloride
PubChem CID71184573
Molecular FormulaC23H30Cl2N2O3S
Molecular Weight485.48 g/mol
Exact Mass484.14
IUPAC NameN-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide;hydrochloride
SMILESCC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)C1CCC(CN)(c2cccc(Cl)c2)CC1.Cl
InChIInChI=1S/C23H29ClN2O3S.ClH/c1-17(27)26(15-18-6-8-22(9-7-18)30(2,28)29)21-10-12-23(16-25,13-11-21)19-4-3-5-20(24)14-19;/h3-9,14,21H,10-13,15-16,25H2,1-2H3;1H
InChIKeyKEEXYTBFABAMMT-UHFFFAOYSA-N
XLogP4.35
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfonylphenyl)ethyl]acetamide;hydrochloride
CID 71184598
bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-benzylacetamide);N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-benzylmethanesulfonamide;bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(cyclopropylmethyl)acetamide)
CID 157096669
N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-phenylethyl)acetamide;hydrochloride
CID 71184328
1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]cyclopropane-1-carboxamide;hydrochloride
CID 71184478
4-(aminomethyl)-4-(3-chlorophenyl)cyclohexan-1-amine
CID 69039976
6-acetamido-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide;hydrochloride
CID 71184425
6-acetamido-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-oxobutyl)pyridine-3-carboxamide
CID 158168533
N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(methylamino)-2-oxoethyl]-5-phenylpyridine-3-carboxamide;hydrochloride
CID 71184537
N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-methoxyethyl)pyridazine-3-carboxamide
CID 70297802
7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-methylsulfonylphenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride
CID 89350331
N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfinylphenyl)ethyl]pyridine-3-carboxamide
CID 143705788
N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(1H-imidazol-5-ylmethyl)pyridine-3-carboxamide
CID 71184625

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide;hydrochloride?
The IUPAC name of N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide;hydrochloride (CID 71184573) is N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide;hydrochloride.
What is the SMILES notation for N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide;hydrochloride?
The canonical SMILES for N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide;hydrochloride is CC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)C1CCC(CN)(c2cccc(Cl)c2)CC1.Cl.
What is the InChIKey of N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide;hydrochloride?
The InChIKey is KEEXYTBFABAMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O3S.ClH/c1-17(27)26(15-18-6-8-22(9-7-18)30(2,28)29)21-10-12-23(16-25,13-11-21)19-4-3-5-20(24)14-19;/h3-9,14,21H,10-13,15-16,25H2,1-2H3;1H.
What are the key properties of N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide;hydrochloride?
N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide;hydrochloride has a molecular weight of 485.48 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide;hydrochloride is sourced from PubChem (CID 71184573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).