1-[3-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone;hydrochloride

C23H31ClN2O2 — CID 69166885

IUPAC1-[3-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone;hydrochloride
SMILESCNC1CCC(NCc2cc(-c3cccc(C(C)=O)c3)ccc2OC)CC1.Cl
InChIInChI=1S/C23H30N2O2.ClH/c1-16(26)17-5-4-6-18(13-17)19-7-12-23(27-3)20(14-19)15-25-22-10-8-21(24-2)9-11-22;/h4-7,12-14,21-22,24-25H,8-11,15H2,1-3H3;1H
InChIKeyLSHRFLABCDSPBW-UHFFFAOYSA-N
MW402.97 g/mol
LogP4.61
Rot. Bonds7

About 1-[3-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone;hydrochloride

1-[3-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone;hydrochloride (PubChem CID 69166885) has the molecular formula C23H31ClN2O2 and a molecular weight of 402.97 g/mol. Its IUPAC name is 1-[3-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone;hydrochloride
PubChem CID69166885
Molecular FormulaC23H31ClN2O2
Molecular Weight402.97 g/mol
Exact Mass402.21
IUPAC Name1-[3-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone;hydrochloride
SMILESCNC1CCC(NCc2cc(-c3cccc(C(C)=O)c3)ccc2OC)CC1.Cl
InChIInChI=1S/C23H30N2O2.ClH/c1-16(26)17-5-4-6-18(13-17)19-7-12-23(27-3)20(14-19)15-25-22-10-8-21(24-2)9-11-22;/h4-7,12-14,21-22,24-25H,8-11,15H2,1-3H3;1H
InChIKeyLSHRFLABCDSPBW-UHFFFAOYSA-N
XLogP4.61
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone;hydrochloride with MolForge

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Related Compounds

N-[[5-(3-acetylphenyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride
CID 69166880
[4-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]methanol;hydrochloride
CID 69166582
4-N-[(2-methoxy-5-pyridin-2-ylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine;dihydrochloride
CID 69165157
2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[4-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone
CID 87719605
N-[[5-(4-chlorophenyl)-2-methoxyphenyl]methyl]cyclopropanamine
CID 61025295
1-[4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone
CID 69166555
4-N-[(2-ethoxy-5-phenylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine;hydrochloride
CID 69165248
N-[[2-methoxy-5-(3-methylsulfanylphenyl)phenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide;hydrochloride
CID 69165871
4-N-[[5-(6-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-1-N-methylcyclohexane-1,4-diamine
CID 69165178
N-[(2,5-dimethoxyphenyl)methyl]cyclopropanamine;hydrochloride
CID 167726962
[4-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methylamino]cyclohexyl]methylcarbamic acid
CID 69189143
methyl 3-[(cyclohexylamino)methyl]-4-methoxybenzoate;hydrochloride
CID 90484155

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone;hydrochloride?
The IUPAC name of 1-[3-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone;hydrochloride (CID 69166885) is 1-[3-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[3-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[3-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone;hydrochloride is CNC1CCC(NCc2cc(-c3cccc(C(C)=O)c3)ccc2OC)CC1.Cl.
What is the InChIKey of 1-[3-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone;hydrochloride?
The InChIKey is LSHRFLABCDSPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2.ClH/c1-16(26)17-5-4-6-18(13-17)19-7-12-23(27-3)20(14-19)15-25-22-10-8-21(24-2)9-11-22;/h4-7,12-14,21-22,24-25H,8-11,15H2,1-3H3;1H.
What are the key properties of 1-[3-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone;hydrochloride?
1-[3-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone;hydrochloride has a molecular weight of 402.97 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-methoxy-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]phenyl]ethanone;hydrochloride is sourced from PubChem (CID 69166885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).