3-[[1-(cyclopropylmethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]methyl]benzoic acid

C27H34N2O2 — CID 123956408

IUPAC3-[[1-(cyclopropylmethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CC2(CNC3CC3c3ccccc3)CCN(CC3CC3)CC2)c1
InChIInChI=1S/C27H34N2O2/c30-26(31)23-8-4-5-21(15-23)17-27(11-13-29(14-12-27)18-20-9-10-20)19-28-25-16-24(25)22-6-2-1-3-7-22/h1-8,15,20,24-25,28H,9-14,16-19H2,(H,30,31)
InChIKeyUZLIDJCFZRUBLE-UHFFFAOYSA-N
MW418.58 g/mol
LogP4.57
Rot. Bonds9

About 3-[[1-(cyclopropylmethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]methyl]benzoic acid

3-[[1-(cyclopropylmethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]methyl]benzoic acid (PubChem CID 123956408) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 3-[[1-(cyclopropylmethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-(cyclopropylmethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]methyl]benzoic acid
PubChem CID123956408
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC Name3-[[1-(cyclopropylmethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CC2(CNC3CC3c3ccccc3)CCN(CC3CC3)CC2)c1
InChIInChI=1S/C27H34N2O2/c30-26(31)23-8-4-5-21(15-23)17-27(11-13-29(14-12-27)18-20-9-10-20)19-28-25-16-24(25)22-6-2-1-3-7-22/h1-8,15,20,24-25,28H,9-14,16-19H2,(H,30,31)
InChIKeyUZLIDJCFZRUBLE-UHFFFAOYSA-N
XLogP4.57
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[1-(cyclopropylmethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[4-[(3-cyanophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 118290843
3-[[1-(cyclopropylmethyl)-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-4-yl]methyl]benzoic acid
CID 160736107
3-[4-[[3-(oxan-4-yloxy)phenyl]methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 118302951
3-[4-[[3-(oxan-4-yloxy)phenyl]methyl]-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid
CID 123973392
3-[[1-[2-(dimethylamino)acetyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzonitrile
CID 118290227
3-[4-[(2-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 118290148
3-[4-[(2-fluorophenyl)methyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 144903187
3-[4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-N-methylpropanamide
CID 118290274
3-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-N-methylpropanamide
CID 118302888
1-[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]piperidine-4-carboxylic acid
CID 155266125
N-(1-benzylpiperidin-4-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide
CID 118304068
4-methyl-1-[[1-[[[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]piperidine-4-carboxylic acid
CID 155265856

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclopropylmethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]methyl]benzoic acid?
The IUPAC name of 3-[[1-(cyclopropylmethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]methyl]benzoic acid (CID 123956408) is 3-[[1-(cyclopropylmethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-(cyclopropylmethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[1-(cyclopropylmethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]methyl]benzoic acid is O=C(O)c1cccc(CC2(CNC3CC3c3ccccc3)CCN(CC3CC3)CC2)c1.
What is the InChIKey of 3-[[1-(cyclopropylmethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]methyl]benzoic acid?
The InChIKey is UZLIDJCFZRUBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2/c30-26(31)23-8-4-5-21(15-23)17-27(11-13-29(14-12-27)18-20-9-10-20)19-28-25-16-24(25)22-6-2-1-3-7-22/h1-8,15,20,24-25,28H,9-14,16-19H2,(H,30,31).
What are the key properties of 3-[[1-(cyclopropylmethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]methyl]benzoic acid?
3-[[1-(cyclopropylmethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]methyl]benzoic acid has a molecular weight of 418.58 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclopropylmethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 123956408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).