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)

C103H135Cl5N10O6S — CID 157096669

IUPACbis(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)
SMILESCC(=O)N(CC1CC1)C1CCC(CN)(c2cccc(Cl)c2)CC1.CC(=O)N(CC1CC1)C1CCC(CN)(c2cccc(Cl)c2)CC1.CC(=O)N(Cc1ccccc1)C1CCC(CN)(c2cccc(Cl)c2)CC1.CC(=O)N(Cc1ccccc1)C1CCC(CN)(c2cccc(Cl)c2)CC1.CS(=O)(=O)N(Cc1ccccc1)C1CCC(CN)(c2cccc(Cl)c2)CC1
InChIInChI=1S/2C22H27ClN2O.C21H27ClN2O2S.2C19H27ClN2O/c2*1-17(26)25(15-18-6-3-2-4-7-18)21-10-12-22(16-24,13-11-21)19-8-5-9-20(23)14-19;1-27(25,26)24(15-17-6-3-2-4-7-17)20-10-12-21(16-23,13-11-20)18-8-5-9-19(22)14-18;2*1-14(23)22(12-15-5-6-15)18-7-9-19(13-21,10-8-18)16-3-2-4-17(20)11-16/h2*2-9,14,21H,10-13,15-16,24H2,1H3;2-9,14,20H,10-13,15-16,23H2,1H3;2*2-4,11,15,18H,5-10,12-13,21H2,1H3
InChIKeyAFHFDMKDOCWINK-UHFFFAOYSA-N
MW1818.61 g/mol
LogP20.47
Rot. Bonds26

About 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)

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) (PubChem CID 157096669) has the molecular formula C103H135Cl5N10O6S and a molecular weight of 1818.61 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Namebis(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)
PubChem CID157096669
Molecular FormulaC103H135Cl5N10O6S
Molecular Weight1818.61 g/mol
Exact Mass1814.87
IUPAC Namebis(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)
SMILESCC(=O)N(CC1CC1)C1CCC(CN)(c2cccc(Cl)c2)CC1.CC(=O)N(CC1CC1)C1CCC(CN)(c2cccc(Cl)c2)CC1.CC(=O)N(Cc1ccccc1)C1CCC(CN)(c2cccc(Cl)c2)CC1.CC(=O)N(Cc1ccccc1)C1CCC(CN)(c2cccc(Cl)c2)CC1.CS(=O)(=O)N(Cc1ccccc1)C1CCC(CN)(c2cccc(Cl)c2)CC1
InChIInChI=1S/2C22H27ClN2O.C21H27ClN2O2S.2C19H27ClN2O/c2*1-17(26)25(15-18-6-3-2-4-7-18)21-10-12-22(16-24,13-11-21)19-8-5-9-20(23)14-19;1-27(25,26)24(15-17-6-3-2-4-7-17)20-10-12-21(16-23,13-11-20)18-8-5-9-19(22)14-18;2*1-14(23)22(12-15-5-6-15)18-7-9-19(13-21,10-8-18)16-3-2-4-17(20)11-16/h2*2-9,14,21H,10-13,15-16,24H2,1H3;2-9,14,20H,10-13,15-16,23H2,1H3;2*2-4,11,15,18H,5-10,12-13,21H2,1H3
InChIKeyAFHFDMKDOCWINK-UHFFFAOYSA-N
XLogP20.47
TPSA248.72 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001818.61
LogP ≤ 520.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CC(=O)N(CC1CC1)C1CCC(CN)(c2cccc(Cl)c2)CC1.CC(=O)N(CC1CC1)C1CCC(CN)(c2cccc(Cl)c2)CC1.CC(=O)N(Cc1ccccc1)C1CCC(CN)(c2cccc(Cl)c2)CC1.CC(=O)N(Cc1ccccc1)C1CCC(CN)(c2cccc(Cl)c2)CC1.CS(=O)(=O)N(Cc1ccccc1)C1CCC(CN)(c2cccc(Cl)c2)CC1.
What is the InChIKey of 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)?
The InChIKey is AFHFDMKDOCWINK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H27ClN2O.C21H27ClN2O2S.2C19H27ClN2O/c2*1-17(26)25(15-18-6-3-2-4-7-18)21-10-12-22(16-24,13-11-21)19-8-5-9-20(23)14-19;1-27(25,26)24(15-17-6-3-2-4-7-17)20-10-12-21(16-23,13-11-20)18-8-5-9-19(22)14-18;2*1-14(23)22(12-15-5-6-15)18-7-9-19(13-21,10-8-18)16-3-2-4-17(20)11-16/h2*2-9,14,21H,10-13,15-16,24H2,1H3;2-9,14,20H,10-13,15-16,23H2,1H3;2*2-4,11,15,18H,5-10,12-13,21H2,1H3.
What are the key properties of 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)?
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) has a molecular weight of 1818.61 g/mol, XLogP of 20.47, 26 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 157096669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).