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

C22H24Cl2N2O3 — CID 24745004

IUPAC4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C22H24Cl2N2O3/c23-19-7-3-16(13-20(19)24)14-26-11-9-18(10-12-26)25-21(27)8-4-15-1-5-17(6-2-15)22(28)29/h1-3,5-7,13,18H,4,8-12,14H2,(H,25,27)(H,28,29)
InChIKeyHRDJIBOGVDPTHG-UHFFFAOYSA-N
MW435.35 g/mol
LogP4.41
Rot. Bonds7

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

4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoic acid (PubChem CID 24745004) has the molecular formula C22H24Cl2N2O3 and a molecular weight of 435.35 g/mol. Its IUPAC name is 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoic acid
PubChem CID24745004
Molecular FormulaC22H24Cl2N2O3
Molecular Weight435.35 g/mol
Exact Mass434.12
IUPAC Name4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C22H24Cl2N2O3/c23-19-7-3-16(13-20(19)24)14-26-11-9-18(10-12-26)25-21(27)8-4-15-1-5-17(6-2-15)22(28)29/h1-3,5-7,13,18H,4,8-12,14H2,(H,25,27)(H,28,29)
InChIKeyHRDJIBOGVDPTHG-UHFFFAOYSA-N
XLogP4.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoic acid (CID 24745004) is 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoic acid is O=C(CCc1ccc(C(=O)O)cc1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoic acid?
The InChIKey is HRDJIBOGVDPTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O3/c23-19-7-3-16(13-20(19)24)14-26-11-9-18(10-12-26)25-21(27)8-4-15-1-5-17(6-2-15)22(28)29/h1-3,5-7,13,18H,4,8-12,14H2,(H,25,27)(H,28,29).
What are the key properties of 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoic acid?
4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoic acid has a molecular weight of 435.35 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 24745004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).