4-[2-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid

C23H27ClN2O3 — CID 10621758

IUPAC4-[2-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid
SMILESCC1CCCN(c2ccc(Cl)cc2C(C)NC(=O)Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C23H27ClN2O3/c1-15-4-3-11-26(14-15)21-10-9-19(24)13-20(21)16(2)25-22(27)12-17-5-7-18(8-6-17)23(28)29/h5-10,13,15-16H,3-4,11-12,14H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyGNZNTVYPOYQFEC-UHFFFAOYSA-N
MW414.93 g/mol
LogP4.69
Rot. Bonds6

About 4-[2-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid

4-[2-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid (PubChem CID 10621758) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is 4-[2-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid
PubChem CID10621758
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Name4-[2-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid
SMILESCC1CCCN(c2ccc(Cl)cc2C(C)NC(=O)Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C23H27ClN2O3/c1-15-4-3-11-26(14-15)21-10-9-19(24)13-20(21)16(2)25-22(27)12-17-5-7-18(8-6-17)23(28)29/h5-10,13,15-16H,3-4,11-12,14H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyGNZNTVYPOYQFEC-UHFFFAOYSA-N
XLogP4.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid (CID 10621758) is 4-[2-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid is CC1CCCN(c2ccc(Cl)cc2C(C)NC(=O)Cc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[2-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid?
The InChIKey is GNZNTVYPOYQFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c1-15-4-3-11-26(14-15)21-10-9-19(24)13-20(21)16(2)25-22(27)12-17-5-7-18(8-6-17)23(28)29/h5-10,13,15-16H,3-4,11-12,14H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 4-[2-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid?
4-[2-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid has a molecular weight of 414.93 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 10621758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).