3-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]phenyl]propanoic acid

C21H25ClN2O2 — CID 122044493

IUPAC3-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C21H25ClN2O2/c22-18-7-4-17(5-8-18)15-24-12-10-19(11-13-24)23-20-3-1-2-16(14-20)6-9-21(25)26/h1-5,7-8,14,19,23H,6,9-13,15H2,(H,25,26)
InChIKeyKJQQQSOFKHOIOK-UHFFFAOYSA-N
MW372.90 g/mol
LogP4.43
Rot. Bonds7

About 3-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]phenyl]propanoic acid

3-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]phenyl]propanoic acid (PubChem CID 122044493) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 3-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]phenyl]propanoic acid
PubChem CID122044493
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name3-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C21H25ClN2O2/c22-18-7-4-17(5-8-18)15-24-12-10-19(11-13-24)23-20-3-1-2-16(14-20)6-9-21(25)26/h1-5,7-8,14,19,23H,6,9-13,15H2,(H,25,26)
InChIKeyKJQQQSOFKHOIOK-UHFFFAOYSA-N
XLogP4.43
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]phenyl]propanoic acid
CID 122044526
3-[(1-benzylpiperidin-4-yl)amino]phenol
CID 28722324
3-[3-(thiolan-3-ylamino)phenyl]propanoic acid
CID 122044562
(4-chlorophenyl)-[4-[3-(hydroxymethyl)anilino]piperidin-1-yl]methanone
CID 100693749
6-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]naphthalene-2-carboxylic acid
CID 24745006
3-[3-(thian-3-ylamino)phenyl]propanoic acid
CID 122044536
3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 63903233
tert-butyl N-[3-[(1-benzylpiperidin-4-yl)amino]phenyl]carbamate
CID 68960155
N-(1-benzylpiperidin-4-yl)-3-(3-bromophenyl)propanamide
CID 127122392
1-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 45019171
2-[(1-benzylpiperidin-4-yl)amino]-6-chloro-N-(3-chlorophenyl)-5-fluoropyridine-3-carboxamide
CID 71495154
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(4-ethylphenyl)propanamide
CID 55428414

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]phenyl]propanoic acid (CID 122044493) is 3-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]phenyl]propanoic acid is O=C(O)CCc1cccc(NC2CCN(Cc3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 3-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]phenyl]propanoic acid?
The InChIKey is KJQQQSOFKHOIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c22-18-7-4-17(5-8-18)15-24-12-10-19(11-13-24)23-20-3-1-2-16(14-20)6-9-21(25)26/h1-5,7-8,14,19,23H,6,9-13,15H2,(H,25,26).
What are the key properties of 3-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]phenyl]propanoic acid?
3-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]phenyl]propanoic acid has a molecular weight of 372.90 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]phenyl]propanoic acid is sourced from PubChem (CID 122044493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).