4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;hydrochloride

C19H26ClNO — CID 122641252

IUPAC4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;hydrochloride
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(=O)CC1.Cl
InChIInChI=1S/C19H25NO.ClH/c1-2-15(12-14-6-4-3-5-7-14)18-13-19(18)20-16-8-10-17(21)11-9-16;/h3-7,12,16,18-20H,2,8-11,13H2,1H3;1H/b15-12+;/t18-,19+;/m0./s1
InChIKeyWJWQKDHNDQQJEP-QXKPHOBSSA-N
MW319.88 g/mol
LogP4.39
Rot. Bonds5

About 4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;hydrochloride

4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;hydrochloride (PubChem CID 122641252) has the molecular formula C19H26ClNO and a molecular weight of 319.88 g/mol. Its IUPAC name is 4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;hydrochloride.

Molecular Properties

Compound Name4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;hydrochloride
PubChem CID122641252
Molecular FormulaC19H26ClNO
Molecular Weight319.88 g/mol
Exact Mass319.17
IUPAC Name4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;hydrochloride
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(=O)CC1.Cl
InChIInChI=1S/C19H25NO.ClH/c1-2-15(12-14-6-4-3-5-7-14)18-13-19(18)20-16-8-10-17(21)11-9-16;/h3-7,12,16,18-20H,2,8-11,13H2,1H3;1H/b15-12+;/t18-,19+;/m0./s1
InChIKeyWJWQKDHNDQQJEP-QXKPHOBSSA-N
XLogP4.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.88
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one
CID 122641251
2-[[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid;dihydrochloride
CID 122641273
(4S)-4-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-2-one
CID 134481119
1-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 122641119
1-(2,2-difluoroethyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]piperidin-4-amine
CID 138711461
1-[2-(cyclopropylsulfanylamino)ethyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]piperidin-4-amine
CID 134469090
2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]-N-propan-2-ylacetamide
CID 134468982
tert-butyl 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoate
CID 138712113
2,2-dimethyl-N'-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]propane-1,3-diamine;dihydrochloride
CID 135351344
3-fluoro-4-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid
CID 138711276
5-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyridine-2-carboxylic acid
CID 122641333
tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate;tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate;trans-(1R,2S)-N-chloro-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine
CID 162035054

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;hydrochloride?
The IUPAC name of 4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;hydrochloride (CID 122641252) is 4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;hydrochloride.
What is the SMILES notation for 4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;hydrochloride?
The canonical SMILES for 4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;hydrochloride is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(=O)CC1.Cl.
What is the InChIKey of 4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;hydrochloride?
The InChIKey is WJWQKDHNDQQJEP-QXKPHOBSSA-N. The full InChI is InChI=1S/C19H25NO.ClH/c1-2-15(12-14-6-4-3-5-7-14)18-13-19(18)20-16-8-10-17(21)11-9-16;/h3-7,12,16,18-20H,2,8-11,13H2,1H3;1H/b15-12+;/t18-,19+;/m0./s1.
What are the key properties of 4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;hydrochloride?
4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;hydrochloride has a molecular weight of 319.88 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;hydrochloride is sourced from PubChem (CID 122641252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).