4-[4-[[4-(cyclohexylmethylcarbamoyl)piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride

C27H35ClN2O4 — CID 67038254

IUPAC4-[4-[[4-(cyclohexylmethylcarbamoyl)piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(Oc2ccc(CN3CCC(C(=O)NCC4CCCCC4)CC3)cc2)cc1
InChIInChI=1S/C27H34N2O4.ClH/c30-26(28-18-20-4-2-1-3-5-20)22-14-16-29(17-15-22)19-21-6-10-24(11-7-21)33-25-12-8-23(9-13-25)27(31)32;/h6-13,20,22H,1-5,14-19H2,(H,28,30)(H,31,32);1H
InChIKeyFSJCBKBIAUIHBV-UHFFFAOYSA-N
MW487.04 g/mol
LogP5.51
Rot. Bonds8

About 4-[4-[[4-(cyclohexylmethylcarbamoyl)piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride

4-[4-[[4-(cyclohexylmethylcarbamoyl)piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride (PubChem CID 67038254) has the molecular formula C27H35ClN2O4 and a molecular weight of 487.04 g/mol. Its IUPAC name is 4-[4-[[4-(cyclohexylmethylcarbamoyl)piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[4-[[4-(cyclohexylmethylcarbamoyl)piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride
PubChem CID67038254
Molecular FormulaC27H35ClN2O4
Molecular Weight487.04 g/mol
Exact Mass486.23
IUPAC Name4-[4-[[4-(cyclohexylmethylcarbamoyl)piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(Oc2ccc(CN3CCC(C(=O)NCC4CCCCC4)CC3)cc2)cc1
InChIInChI=1S/C27H34N2O4.ClH/c30-26(28-18-20-4-2-1-3-5-20)22-14-16-29(17-15-22)19-21-6-10-24(11-7-21)33-25-12-8-23(9-13-25)27(31)32;/h6-13,20,22H,1-5,14-19H2,(H,28,30)(H,31,32);1H
InChIKeyFSJCBKBIAUIHBV-UHFFFAOYSA-N
XLogP5.51
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.04
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-[[4-(cyclohexylmethylcarbamoyl)piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride with MolForge

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Related Compounds

N-[[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]methyl]cyclopropanecarboxamide
CID 131895443
1-[(4-phenoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3912866
1-[(4-ethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide;oxalic acid
CID 123132459
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenoxybenzamide
CID 14851781
1-[(4-chlorophenyl)methyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 45022180
4-[[4-[[4-(4-acetylphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]methyl]benzoic acid
CID 23642226
1-[(4-fluorophenyl)methyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 45014769
N-benzyl-1-[2-(cyclohexylmethylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 86909124
methyl 4-[[4-(benzylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 27107110
1-[(4-ethoxyphenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;oxalic acid
CID 163328544
4-[(cyclooctylmethylamino)methyl]benzoic acid
CID 122030513
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]pyrrolidine-3-carboxamide
CID 119865560

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(cyclohexylmethylcarbamoyl)piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride?
The IUPAC name of 4-[4-[[4-(cyclohexylmethylcarbamoyl)piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride (CID 67038254) is 4-[4-[[4-(cyclohexylmethylcarbamoyl)piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[4-[[4-(cyclohexylmethylcarbamoyl)piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride?
The canonical SMILES for 4-[4-[[4-(cyclohexylmethylcarbamoyl)piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(Oc2ccc(CN3CCC(C(=O)NCC4CCCCC4)CC3)cc2)cc1.
What is the InChIKey of 4-[4-[[4-(cyclohexylmethylcarbamoyl)piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride?
The InChIKey is FSJCBKBIAUIHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4.ClH/c30-26(28-18-20-4-2-1-3-5-20)22-14-16-29(17-15-22)19-21-6-10-24(11-7-21)33-25-12-8-23(9-13-25)27(31)32;/h6-13,20,22H,1-5,14-19H2,(H,28,30)(H,31,32);1H.
What are the key properties of 4-[4-[[4-(cyclohexylmethylcarbamoyl)piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride?
4-[4-[[4-(cyclohexylmethylcarbamoyl)piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride has a molecular weight of 487.04 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(cyclohexylmethylcarbamoyl)piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride is sourced from PubChem (CID 67038254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).