bis[2-amino-1-(3-chlorophenyl)cyclohexyl]methanone

C25H30Cl2N2O — CID 151582814

IUPACbis[2-amino-1-(3-chlorophenyl)cyclohexyl]methanone
SMILESNC1CCCCC1(C(=O)C1(c2cccc(Cl)c2)CCCCC1N)c1cccc(Cl)c1
InChIInChI=1S/C25H30Cl2N2O/c26-19-9-5-7-17(15-19)24(13-3-1-11-21(24)28)23(30)25(14-4-2-12-22(25)29)18-8-6-10-20(27)16-18/h5-10,15-16,21-22H,1-4,11-14,28-29H2
InChIKeyQGVWXSUDMYLHDW-UHFFFAOYSA-N
MW445.43 g/mol
LogP5.54
Rot. Bonds4

About bis[2-amino-1-(3-chlorophenyl)cyclohexyl]methanone

bis[2-amino-1-(3-chlorophenyl)cyclohexyl]methanone (PubChem CID 151582814) has the molecular formula C25H30Cl2N2O and a molecular weight of 445.43 g/mol. Its IUPAC name is bis[2-amino-1-(3-chlorophenyl)cyclohexyl]methanone.

Molecular Properties

Compound Namebis[2-amino-1-(3-chlorophenyl)cyclohexyl]methanone
PubChem CID151582814
Molecular FormulaC25H30Cl2N2O
Molecular Weight445.43 g/mol
Exact Mass444.17
IUPAC Namebis[2-amino-1-(3-chlorophenyl)cyclohexyl]methanone
SMILESNC1CCCCC1(C(=O)C1(c2cccc(Cl)c2)CCCCC1N)c1cccc(Cl)c1
InChIInChI=1S/C25H30Cl2N2O/c26-19-9-5-7-17(15-19)24(13-3-1-11-21(24)28)23(30)25(14-4-2-12-22(25)29)18-8-6-10-20(27)16-18/h5-10,15-16,21-22H,1-4,11-14,28-29H2
InChIKeyQGVWXSUDMYLHDW-UHFFFAOYSA-N
XLogP5.54
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.43
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,2R)-1-(3-chlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid
CID 68674879
1-(3-chlorophenyl)-2-methylcyclobutane-1-carboxylic acid
CID 66432381
bis[1-(3-chlorophenyl)cyclopropyl]methanone
CID 141485401
1-(3-chlorophenyl)cyclopentane-1-carboxylate
CID 26365664
N-(4-aminocyclohexyl)-1-(3-chlorophenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119478308
[1-(3-chlorophenyl)cyclopentyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119638687
1-(3-chlorophenyl)-2-cyclohexylcyclohexan-1-amine
CID 63408511
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(3-chlorophenyl)cyclopentyl]methanone
CID 119486633
[1-(3-chlorophenyl)cyclohexyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111560944
2-amino-N-[1-(3-chlorophenyl)cyclopentyl]acetamide
CID 110459406
N-[1-(3-chlorophenyl)cyclopentyl]acetamide
CID 110441196
[4-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)cyclopropyl]methanone
CID 119516866

Frequently Asked Questions

What is the IUPAC name of bis[2-amino-1-(3-chlorophenyl)cyclohexyl]methanone?
The IUPAC name of bis[2-amino-1-(3-chlorophenyl)cyclohexyl]methanone (CID 151582814) is bis[2-amino-1-(3-chlorophenyl)cyclohexyl]methanone.
What is the SMILES notation for bis[2-amino-1-(3-chlorophenyl)cyclohexyl]methanone?
The canonical SMILES for bis[2-amino-1-(3-chlorophenyl)cyclohexyl]methanone is NC1CCCCC1(C(=O)C1(c2cccc(Cl)c2)CCCCC1N)c1cccc(Cl)c1.
What is the InChIKey of bis[2-amino-1-(3-chlorophenyl)cyclohexyl]methanone?
The InChIKey is QGVWXSUDMYLHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2O/c26-19-9-5-7-17(15-19)24(13-3-1-11-21(24)28)23(30)25(14-4-2-12-22(25)29)18-8-6-10-20(27)16-18/h5-10,15-16,21-22H,1-4,11-14,28-29H2.
What are the key properties of bis[2-amino-1-(3-chlorophenyl)cyclohexyl]methanone?
bis[2-amino-1-(3-chlorophenyl)cyclohexyl]methanone has a molecular weight of 445.43 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-amino-1-(3-chlorophenyl)cyclohexyl]methanone is sourced from PubChem (CID 151582814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).