2-[[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid;dihydrochloride

C27H36Cl2N2O2 — CID 122641273

IUPAC2-[[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid;dihydrochloride
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(NCc2ccccc2C(=O)O)CC1.Cl.Cl
InChIInChI=1S/C27H34N2O2.2ClH/c1-2-20(16-19-8-4-3-5-9-19)25-17-26(25)29-23-14-12-22(13-15-23)28-18-21-10-6-7-11-24(21)27(30)31;;/h3-11,16,22-23,25-26,28-29H,2,12-15,17-18H2,1H3,(H,30,31);2*1H/b20-16+;;/t22?,23?,25-,26+;;/m0../s1
InChIKeyAWOYPWSDQUBWQR-WENOVMGMSA-N
MW491.50 g/mol
LogP6.10
Rot. Bonds9

About 2-[[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid;dihydrochloride

2-[[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid;dihydrochloride (PubChem CID 122641273) has the molecular formula C27H36Cl2N2O2 and a molecular weight of 491.50 g/mol. Its IUPAC name is 2-[[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid;dihydrochloride.

Molecular Properties

Compound Name2-[[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid;dihydrochloride
PubChem CID122641273
Molecular FormulaC27H36Cl2N2O2
Molecular Weight491.50 g/mol
Exact Mass490.22
IUPAC Name2-[[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid;dihydrochloride
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(NCc2ccccc2C(=O)O)CC1.Cl.Cl
InChIInChI=1S/C27H34N2O2.2ClH/c1-2-20(16-19-8-4-3-5-9-19)25-17-26(25)29-23-14-12-22(13-15-23)28-18-21-10-6-7-11-24(21)27(30)31;;/h3-11,16,22-23,25-26,28-29H,2,12-15,17-18H2,1H3,(H,30,31);2*1H/b20-16+;;/t22?,23?,25-,26+;;/m0../s1
InChIKeyAWOYPWSDQUBWQR-WENOVMGMSA-N
XLogP6.10
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid;dihydrochloride with MolForge

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Related Compounds

4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;hydrochloride
CID 122641252
5-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyridine-2-carboxylic acid
CID 122641333
4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one
CID 122641251
2-[[[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid
CID 122641116
2-[4-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid;dihydrochloride
CID 122641223
tert-butyl 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoate
CID 138712113
2-[(cyclohexylamino)methyl]benzoic acid;hydrochloride
CID 17156907
2-[(cyclohexylamino)methyl]benzoic acid
CID 17156908
2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]-N-propan-2-ylacetamide
CID 134468982
3-fluoro-4-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid
CID 138711276
1-(2,2-difluoroethyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]piperidin-4-amine
CID 138711461
2-[[[3,5-bis[(2-carboxyphenyl)methylamino]cyclohexyl]amino]methyl]benzoic acid
CID 102081252

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid;dihydrochloride?
The IUPAC name of 2-[[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid;dihydrochloride (CID 122641273) is 2-[[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid;dihydrochloride.
What is the SMILES notation for 2-[[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid;dihydrochloride?
The canonical SMILES for 2-[[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid;dihydrochloride is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(NCc2ccccc2C(=O)O)CC1.Cl.Cl.
What is the InChIKey of 2-[[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid;dihydrochloride?
The InChIKey is AWOYPWSDQUBWQR-WENOVMGMSA-N. The full InChI is InChI=1S/C27H34N2O2.2ClH/c1-2-20(16-19-8-4-3-5-9-19)25-17-26(25)29-23-14-12-22(13-15-23)28-18-21-10-6-7-11-24(21)27(30)31;;/h3-11,16,22-23,25-26,28-29H,2,12-15,17-18H2,1H3,(H,30,31);2*1H/b20-16+;;/t22?,23?,25-,26+;;/m0../s1.
What are the key properties of 2-[[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid;dihydrochloride?
2-[[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid;dihydrochloride has a molecular weight of 491.50 g/mol, XLogP of 6.10, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid;dihydrochloride is sourced from PubChem (CID 122641273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).