3-[4-[2-phenylethyl-[(4-piperidin-4-ylphenyl)methyl]amino]cyclohexyl]propanoic acid;dihydrochloride

C29H42Cl2N2O2 — CID 67844764

IUPAC3-[4-[2-phenylethyl-[(4-piperidin-4-ylphenyl)methyl]amino]cyclohexyl]propanoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CCC1CCC(N(CCc2ccccc2)Cc2ccc(C3CCNCC3)cc2)CC1
InChIInChI=1S/C29H40N2O2.2ClH/c32-29(33)15-10-24-8-13-28(14-9-24)31(21-18-23-4-2-1-3-5-23)22-25-6-11-26(12-7-25)27-16-19-30-20-17-27;;/h1-7,11-12,24,27-28,30H,8-10,13-22H2,(H,32,33);2*1H
InChIKeyRKYHQWOPRWULOU-UHFFFAOYSA-N
MW521.57 g/mol
LogP6.47
Rot. Bonds10

About 3-[4-[2-phenylethyl-[(4-piperidin-4-ylphenyl)methyl]amino]cyclohexyl]propanoic acid;dihydrochloride

3-[4-[2-phenylethyl-[(4-piperidin-4-ylphenyl)methyl]amino]cyclohexyl]propanoic acid;dihydrochloride (PubChem CID 67844764) has the molecular formula C29H42Cl2N2O2 and a molecular weight of 521.57 g/mol. Its IUPAC name is 3-[4-[2-phenylethyl-[(4-piperidin-4-ylphenyl)methyl]amino]cyclohexyl]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[4-[2-phenylethyl-[(4-piperidin-4-ylphenyl)methyl]amino]cyclohexyl]propanoic acid;dihydrochloride
PubChem CID67844764
Molecular FormulaC29H42Cl2N2O2
Molecular Weight521.57 g/mol
Exact Mass520.26
IUPAC Name3-[4-[2-phenylethyl-[(4-piperidin-4-ylphenyl)methyl]amino]cyclohexyl]propanoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CCC1CCC(N(CCc2ccccc2)Cc2ccc(C3CCNCC3)cc2)CC1
InChIInChI=1S/C29H40N2O2.2ClH/c32-29(33)15-10-24-8-13-28(14-9-24)31(21-18-23-4-2-1-3-5-23)22-25-6-11-26(12-7-25)27-16-19-30-20-17-27;;/h1-7,11-12,24,27-28,30H,8-10,13-22H2,(H,32,33);2*1H
InChIKeyRKYHQWOPRWULOU-UHFFFAOYSA-N
XLogP6.47
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-[2-phenylethyl-[(4-piperidin-4-ylphenyl)methyl]amino]cyclohexyl]propanoic acid;dihydrochloride with MolForge

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Related Compounds

Amineptine
CID 34870
Amineptine hydrochloride
CID 44558536
4-Methyl-2-[5-(6-methyl-piperidin-2-yl)-4'-trifluoromethyl-biphenyl-3-yl]-pentanoic acid
CID 25268342
5-[(1-Phenylcyclohexyl)amino]pentanoic acid;1-(1-phenylcyclohexyl)piperidine;hydrochloride
CID 49861148
(2R,3S)-3-[[2-[4-(cyclohexylmethyl)phenyl]acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
CID 177376268
(2R,3S)-3-[[2-(4-benzylphenyl)acetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
CID 177376269
6-Carboxyhexyl(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)azanium;chloride
CID 34869
3-(Benzylamino)-3-phenylpropanoic acid
CID 4278035
4-((4-((((1R,2S)-2-phenylcyclopropyl)amino)methyl)piperidin-1-yl)methyl)benzoic acid dihydrochloride
CID 121272425
6-(Tritylamino)caproic acid
CID 596974
2-Amino-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanoic acid
CID 67329581
Benzyl-diphenylalanine
CID 162454310

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-phenylethyl-[(4-piperidin-4-ylphenyl)methyl]amino]cyclohexyl]propanoic acid;dihydrochloride?
The IUPAC name of 3-[4-[2-phenylethyl-[(4-piperidin-4-ylphenyl)methyl]amino]cyclohexyl]propanoic acid;dihydrochloride (CID 67844764) is 3-[4-[2-phenylethyl-[(4-piperidin-4-ylphenyl)methyl]amino]cyclohexyl]propanoic acid;dihydrochloride.
What is the SMILES notation for 3-[4-[2-phenylethyl-[(4-piperidin-4-ylphenyl)methyl]amino]cyclohexyl]propanoic acid;dihydrochloride?
The canonical SMILES for 3-[4-[2-phenylethyl-[(4-piperidin-4-ylphenyl)methyl]amino]cyclohexyl]propanoic acid;dihydrochloride is Cl.Cl.O=C(O)CCC1CCC(N(CCc2ccccc2)Cc2ccc(C3CCNCC3)cc2)CC1.
What is the InChIKey of 3-[4-[2-phenylethyl-[(4-piperidin-4-ylphenyl)methyl]amino]cyclohexyl]propanoic acid;dihydrochloride?
The InChIKey is RKYHQWOPRWULOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O2.2ClH/c32-29(33)15-10-24-8-13-28(14-9-24)31(21-18-23-4-2-1-3-5-23)22-25-6-11-26(12-7-25)27-16-19-30-20-17-27;;/h1-7,11-12,24,27-28,30H,8-10,13-22H2,(H,32,33);2*1H.
What are the key properties of 3-[4-[2-phenylethyl-[(4-piperidin-4-ylphenyl)methyl]amino]cyclohexyl]propanoic acid;dihydrochloride?
3-[4-[2-phenylethyl-[(4-piperidin-4-ylphenyl)methyl]amino]cyclohexyl]propanoic acid;dihydrochloride has a molecular weight of 521.57 g/mol, XLogP of 6.47, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-phenylethyl-[(4-piperidin-4-ylphenyl)methyl]amino]cyclohexyl]propanoic acid;dihydrochloride is sourced from PubChem (CID 67844764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).