4-[[4-[[[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid

C26H32N2O2 — CID 66571592

IUPAC4-[[4-[[[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccc(C4CC4)cc3)CC2)cc1
InChIInChI=1S/C26H32N2O2/c29-26(30)23-3-1-19(2-4-23)17-28-13-11-18(12-14-28)16-27-25-15-24(25)22-9-7-21(8-10-22)20-5-6-20/h1-4,7-10,18,20,24-25,27H,5-6,11-17H2,(H,29,30)/t24-,25+/m0/s1
InChIKeyBHOPTKRFKNONHR-LOSJGSFVSA-N
MW404.55 g/mol
LogP4.62
Rot. Bonds8

About 4-[[4-[[[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid

4-[[4-[[[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 66571592) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 4-[[4-[[[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
PubChem CID66571592
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name4-[[4-[[[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccc(C4CC4)cc3)CC2)cc1
InChIInChI=1S/C26H32N2O2/c29-26(30)23-3-1-19(2-4-23)17-28-13-11-18(12-14-28)16-27-25-15-24(25)22-9-7-21(8-10-22)20-5-6-20/h1-4,7-10,18,20,24-25,27H,5-6,11-17H2,(H,29,30)/t24-,25+/m0/s1
InChIKeyBHOPTKRFKNONHR-LOSJGSFVSA-N
XLogP4.62
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[4-[[[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
4-[(4-phenylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 146018012
(E)-N-(benzenesulfonyl)-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide;dihydrochloride
CID 129098226
N-hydroxy-4-[3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide
CID 162640822
3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 66571126
N-(1-benzylpiperidin-4-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide
CID 118304068
4-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid
CID 122032607
N-(2-aminophenyl)-4-[[4-[[[(1S,2R)-2-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide
CID 169179893
1-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]ethanone
CID 77144981
4-[[4-[[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methyl]benzoic acid
CID 155265962
[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-(4-fluoropiperidin-1-yl)methanone
CID 171343910
N-(2-aminophenyl)-4-[[4-[[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 175752368

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[[[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid (CID 66571592) is 4-[[4-[[[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[[[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccc(C4CC4)cc3)CC2)cc1.
What is the InChIKey of 4-[[4-[[[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is BHOPTKRFKNONHR-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H32N2O2/c29-26(30)23-3-1-19(2-4-23)17-28-13-11-18(12-14-28)16-27-25-15-24(25)22-9-7-21(8-10-22)20-5-6-20/h1-4,7-10,18,20,24-25,27H,5-6,11-17H2,(H,29,30)/t24-,25+/m0/s1.
What are the key properties of 4-[[4-[[[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
4-[[4-[[[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 404.55 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 66571592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).