4-[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid

C20H22Cl2N2O2 — CID 122031321

IUPAC4-[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C20H22Cl2N2O2/c21-18-6-3-15(11-19(18)22)13-24-9-7-17(8-10-24)23-12-14-1-4-16(5-2-14)20(25)26/h1-6,11,17,23H,7-10,12-13H2,(H,25,26)
InChIKeyYEQIKEHJWDUOON-UHFFFAOYSA-N
MW393.31 g/mol
LogP4.45
Rot. Bonds6

About 4-[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid

4-[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid (PubChem CID 122031321) has the molecular formula C20H22Cl2N2O2 and a molecular weight of 393.31 g/mol. Its IUPAC name is 4-[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid
PubChem CID122031321
Molecular FormulaC20H22Cl2N2O2
Molecular Weight393.31 g/mol
Exact Mass392.11
IUPAC Name4-[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C20H22Cl2N2O2/c21-18-6-3-15(11-19(18)22)13-24-9-7-17(8-10-24)23-12-14-1-4-16(5-2-14)20(25)26/h1-6,11,17,23H,7-10,12-13H2,(H,25,26)
InChIKeyYEQIKEHJWDUOON-UHFFFAOYSA-N
XLogP4.45
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]methyl]benzoic acid
CID 167874854
4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-4-oxobutan-2-yl]benzoic acid
CID 24745154
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-fluorobenzamide
CID 10134420
4-[[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]methyl]benzoic acid
CID 65347580
N-(1-benzylpiperidin-4-yl)-3,4-dichlorobenzamide
CID 17250317
lithium;4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-4-oxobutanoic acid;hydride
CID 173119954
N-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43920957
4-[(oxan-4-ylamino)methyl]benzoic acid
CID 55049124
1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3-(3-hydroxypropyl)urea
CID 136524530
4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid
CID 22501789
(2R)-2-amino-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]propanamide;dihydrochloride
CID 119883495
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-methoxyacetamide
CID 86993237

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid (CID 122031321) is 4-[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of 4-[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid?
The InChIKey is YEQIKEHJWDUOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O2/c21-18-6-3-15(11-19(18)22)13-24-9-7-17(8-10-24)23-12-14-1-4-16(5-2-14)20(25)26/h1-6,11,17,23H,7-10,12-13H2,(H,25,26).
What are the key properties of 4-[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid?
4-[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid has a molecular weight of 393.31 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 122031321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).