2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(6-amino-3-pyridinyl)ethanone

C20H24ClN3O — CID 158880241

IUPAC2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(6-amino-3-pyridinyl)ethanone
SMILESNCC1(c2cccc(Cl)c2)CCC(CC(=O)c2ccc(N)nc2)CC1
InChIInChI=1S/C20H24ClN3O/c21-17-3-1-2-16(11-17)20(13-22)8-6-14(7-9-20)10-18(25)15-4-5-19(23)24-12-15/h1-5,11-12,14H,6-10,13,22H2,(H2,23,24)
InChIKeyZBWOXNSBGZNBEX-UHFFFAOYSA-N
MW357.89 g/mol
LogP3.98
Rot. Bonds5

About 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(6-amino-3-pyridinyl)ethanone

2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(6-amino-3-pyridinyl)ethanone (PubChem CID 158880241) has the molecular formula C20H24ClN3O and a molecular weight of 357.89 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(6-amino-3-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(6-amino-3-pyridinyl)ethanone
PubChem CID158880241
Molecular FormulaC20H24ClN3O
Molecular Weight357.89 g/mol
Exact Mass357.16
IUPAC Name2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(6-amino-3-pyridinyl)ethanone
SMILESNCC1(c2cccc(Cl)c2)CCC(CC(=O)c2ccc(N)nc2)CC1
InChIInChI=1S/C20H24ClN3O/c21-17-3-1-2-16(11-17)20(13-22)8-6-14(7-9-20)10-18(25)15-4-5-19(23)24-12-15/h1-5,11-12,14H,6-10,13,22H2,(H2,23,24)
InChIKeyZBWOXNSBGZNBEX-UHFFFAOYSA-N
XLogP3.98
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.89
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(6-amino-3-pyridinyl)ethanone?
The IUPAC name of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(6-amino-3-pyridinyl)ethanone (CID 158880241) is 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(6-amino-3-pyridinyl)ethanone.
What is the SMILES notation for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(6-amino-3-pyridinyl)ethanone?
The canonical SMILES for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(6-amino-3-pyridinyl)ethanone is NCC1(c2cccc(Cl)c2)CCC(CC(=O)c2ccc(N)nc2)CC1.
What is the InChIKey of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(6-amino-3-pyridinyl)ethanone?
The InChIKey is ZBWOXNSBGZNBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O/c21-17-3-1-2-16(11-17)20(13-22)8-6-14(7-9-20)10-18(25)15-4-5-19(23)24-12-15/h1-5,11-12,14H,6-10,13,22H2,(H2,23,24).
What are the key properties of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(6-amino-3-pyridinyl)ethanone?
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(6-amino-3-pyridinyl)ethanone has a molecular weight of 357.89 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1-(6-amino-3-pyridinyl)ethanone is sourced from PubChem (CID 158880241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).