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

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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).