N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-methoxyethyl)pyridazine-3-carboxamide

C21H27ClN4O2 — CID 70297802

IUPACN-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-methoxyethyl)pyridazine-3-carboxamide
SMILESCOCCN(C(=O)c1cccnn1)C1CCC(CN)(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H27ClN4O2/c1-28-13-12-26(20(27)19-6-3-11-24-25-19)18-7-9-21(15-23,10-8-18)16-4-2-5-17(22)14-16/h2-6,11,14,18H,7-10,12-13,15,23H2,1H3
InChIKeyISPPNZBJCZOBPI-UHFFFAOYSA-N
MW402.93 g/mol
LogP3.06
Rot. Bonds7

About N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-methoxyethyl)pyridazine-3-carboxamide

N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-methoxyethyl)pyridazine-3-carboxamide (PubChem CID 70297802) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-methoxyethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-methoxyethyl)pyridazine-3-carboxamide
PubChem CID70297802
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC NameN-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-methoxyethyl)pyridazine-3-carboxamide
SMILESCOCCN(C(=O)c1cccnn1)C1CCC(CN)(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H27ClN4O2/c1-28-13-12-26(20(27)19-6-3-11-24-25-19)18-7-9-21(15-23,10-8-18)16-4-2-5-17(22)14-16/h2-6,11,14,18H,7-10,12-13,15,23H2,1H3
InChIKeyISPPNZBJCZOBPI-UHFFFAOYSA-N
XLogP3.06
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-methoxyethyl)pyridazine-3-carboxamide?
The IUPAC name of N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-methoxyethyl)pyridazine-3-carboxamide (CID 70297802) is N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-methoxyethyl)pyridazine-3-carboxamide.
What is the SMILES notation for N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-methoxyethyl)pyridazine-3-carboxamide?
The canonical SMILES for N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-methoxyethyl)pyridazine-3-carboxamide is COCCN(C(=O)c1cccnn1)C1CCC(CN)(c2cccc(Cl)c2)CC1.
What is the InChIKey of N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-methoxyethyl)pyridazine-3-carboxamide?
The InChIKey is ISPPNZBJCZOBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-28-13-12-26(20(27)19-6-3-11-24-25-19)18-7-9-21(15-23,10-8-18)16-4-2-5-17(22)14-16/h2-6,11,14,18H,7-10,12-13,15,23H2,1H3.
What are the key properties of N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-methoxyethyl)pyridazine-3-carboxamide?
N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-methoxyethyl)pyridazine-3-carboxamide has a molecular weight of 402.93 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-methoxyethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 70297802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).