bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(cyclopropylmethyl)pyridazine-3-carboxamide);bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-phenoxyethyl)pyridazine-3-carboxamide)

C96H112Cl4N16O6 — CID 157198100

IUPACbis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(cyclopropylmethyl)pyridazine-3-carboxamide);bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-phenoxyethyl)pyridazine-3-carboxamide)
SMILESNCC1(c2cccc(Cl)c2)CCC(N(CC2CC2)C(=O)c2cccnn2)CC1.NCC1(c2cccc(Cl)c2)CCC(N(CC2CC2)C(=O)c2cccnn2)CC1.NCC1(c2cccc(Cl)c2)CCC(N(CCOc2ccccc2)C(=O)c2cccnn2)CC1.NCC1(c2cccc(Cl)c2)CCC(N(CCOc2ccccc2)C(=O)c2cccnn2)CC1
InChIInChI=1S/2C26H29ClN4O2.2C22H27ClN4O/c2*27-21-7-4-6-20(18-21)26(19-28)13-11-22(12-14-26)31(25(32)24-10-5-15-29-30-24)16-17-33-23-8-2-1-3-9-23;2*23-18-4-1-3-17(13-18)22(15-24)10-8-19(9-11-22)27(14-16-6-7-16)21(28)20-5-2-12-25-26-20/h2*1-10,15,18,22H,11-14,16-17,19,28H2;2*1-5,12-13,16,19H,6-11,14-15,24H2
InChIKeyAQMCBVHVMFOJGS-UHFFFAOYSA-N
MW1727.87 g/mol
LogP16.62
Rot. Bonds28

About bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(cyclopropylmethyl)pyridazine-3-carboxamide);bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-phenoxyethyl)pyridazine-3-carboxamide)

bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(cyclopropylmethyl)pyridazine-3-carboxamide);bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-phenoxyethyl)pyridazine-3-carboxamide) (PubChem CID 157198100) has the molecular formula C96H112Cl4N16O6 and a molecular weight of 1727.87 g/mol. Its IUPAC name is bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(cyclopropylmethyl)pyridazine-3-carboxamide);bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-phenoxyethyl)pyridazine-3-carboxamide).

Molecular Properties

Compound Namebis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(cyclopropylmethyl)pyridazine-3-carboxamide);bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-phenoxyethyl)pyridazine-3-carboxamide)
PubChem CID157198100
Molecular FormulaC96H112Cl4N16O6
Molecular Weight1727.87 g/mol
Exact Mass1724.77
IUPAC Namebis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(cyclopropylmethyl)pyridazine-3-carboxamide);bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-phenoxyethyl)pyridazine-3-carboxamide)
SMILESNCC1(c2cccc(Cl)c2)CCC(N(CC2CC2)C(=O)c2cccnn2)CC1.NCC1(c2cccc(Cl)c2)CCC(N(CC2CC2)C(=O)c2cccnn2)CC1.NCC1(c2cccc(Cl)c2)CCC(N(CCOc2ccccc2)C(=O)c2cccnn2)CC1.NCC1(c2cccc(Cl)c2)CCC(N(CCOc2ccccc2)C(=O)c2cccnn2)CC1
InChIInChI=1S/2C26H29ClN4O2.2C22H27ClN4O/c2*27-21-7-4-6-20(18-21)26(19-28)13-11-22(12-14-26)31(25(32)24-10-5-15-29-30-24)16-17-33-23-8-2-1-3-9-23;2*23-18-4-1-3-17(13-18)22(15-24)10-8-19(9-11-22)27(14-16-6-7-16)21(28)20-5-2-12-25-26-20/h2*1-10,15,18,22H,11-14,16-17,19,28H2;2*1-5,12-13,16,19H,6-11,14-15,24H2
InChIKeyAQMCBVHVMFOJGS-UHFFFAOYSA-N
XLogP16.62
TPSA306.90 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001727.87
LogP ≤ 516.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(cyclopropylmethyl)pyridazine-3-carboxamide);bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-phenoxyethyl)pyridazine-3-carboxamide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(cyclopropylmethyl)pyridazine-3-carboxamide);bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-phenoxyethyl)pyridazine-3-carboxamide)?
The IUPAC name of bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(cyclopropylmethyl)pyridazine-3-carboxamide);bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-phenoxyethyl)pyridazine-3-carboxamide) (CID 157198100) is bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(cyclopropylmethyl)pyridazine-3-carboxamide);bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-phenoxyethyl)pyridazine-3-carboxamide).
What is the SMILES notation for bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(cyclopropylmethyl)pyridazine-3-carboxamide);bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-phenoxyethyl)pyridazine-3-carboxamide)?
The canonical SMILES for bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(cyclopropylmethyl)pyridazine-3-carboxamide);bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-phenoxyethyl)pyridazine-3-carboxamide) is NCC1(c2cccc(Cl)c2)CCC(N(CC2CC2)C(=O)c2cccnn2)CC1.NCC1(c2cccc(Cl)c2)CCC(N(CC2CC2)C(=O)c2cccnn2)CC1.NCC1(c2cccc(Cl)c2)CCC(N(CCOc2ccccc2)C(=O)c2cccnn2)CC1.NCC1(c2cccc(Cl)c2)CCC(N(CCOc2ccccc2)C(=O)c2cccnn2)CC1.
What is the InChIKey of bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(cyclopropylmethyl)pyridazine-3-carboxamide);bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-phenoxyethyl)pyridazine-3-carboxamide)?
The InChIKey is AQMCBVHVMFOJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H29ClN4O2.2C22H27ClN4O/c2*27-21-7-4-6-20(18-21)26(19-28)13-11-22(12-14-26)31(25(32)24-10-5-15-29-30-24)16-17-33-23-8-2-1-3-9-23;2*23-18-4-1-3-17(13-18)22(15-24)10-8-19(9-11-22)27(14-16-6-7-16)21(28)20-5-2-12-25-26-20/h2*1-10,15,18,22H,11-14,16-17,19,28H2;2*1-5,12-13,16,19H,6-11,14-15,24H2.
What are the key properties of bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(cyclopropylmethyl)pyridazine-3-carboxamide);bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-phenoxyethyl)pyridazine-3-carboxamide)?
bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(cyclopropylmethyl)pyridazine-3-carboxamide);bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-phenoxyethyl)pyridazine-3-carboxamide) has a molecular weight of 1727.87 g/mol, XLogP of 16.62, 28 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(cyclopropylmethyl)pyridazine-3-carboxamide);bis(N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-phenoxyethyl)pyridazine-3-carboxamide) is sourced from PubChem (CID 157198100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).