4-[2-[[2-(azecan-1-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid

C25H31ClN2O3 — CID 10575222

IUPAC4-[2-[[2-(azecan-1-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC(=O)c2cc(Cl)ccc2N2CCCCCCCCC2)cc1
InChIInChI=1S/C25H31ClN2O3/c26-21-12-13-23(28-16-6-4-2-1-3-5-7-17-28)22(18-21)24(29)27-15-14-19-8-10-20(11-9-19)25(30)31/h8-13,18H,1-7,14-17H2,(H,27,29)(H,30,31)
InChIKeyCUJOMSSXCCRGCR-UHFFFAOYSA-N
MW442.99 g/mol
LogP5.56
Rot. Bonds6

About 4-[2-[[2-(azecan-1-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid

4-[2-[[2-(azecan-1-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid (PubChem CID 10575222) has the molecular formula C25H31ClN2O3 and a molecular weight of 442.99 g/mol. Its IUPAC name is 4-[2-[[2-(azecan-1-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[2-(azecan-1-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid
PubChem CID10575222
Molecular FormulaC25H31ClN2O3
Molecular Weight442.99 g/mol
Exact Mass442.20
IUPAC Name4-[2-[[2-(azecan-1-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC(=O)c2cc(Cl)ccc2N2CCCCCCCCC2)cc1
InChIInChI=1S/C25H31ClN2O3/c26-21-12-13-23(28-16-6-4-2-1-3-5-7-17-28)22(18-21)24(29)27-15-14-19-8-10-20(11-9-19)25(30)31/h8-13,18H,1-7,14-17H2,(H,27,29)(H,30,31)
InChIKeyCUJOMSSXCCRGCR-UHFFFAOYSA-N
XLogP5.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.99
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(azecan-1-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[2-(azecan-1-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid (CID 10575222) is 4-[2-[[2-(azecan-1-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[2-(azecan-1-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[2-(azecan-1-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid is O=C(O)c1ccc(CCNC(=O)c2cc(Cl)ccc2N2CCCCCCCCC2)cc1.
What is the InChIKey of 4-[2-[[2-(azecan-1-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid?
The InChIKey is CUJOMSSXCCRGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O3/c26-21-12-13-23(28-16-6-4-2-1-3-5-7-17-28)22(18-21)24(29)27-15-14-19-8-10-20(11-9-19)25(30)31/h8-13,18H,1-7,14-17H2,(H,27,29)(H,30,31).
What are the key properties of 4-[2-[[2-(azecan-1-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid?
4-[2-[[2-(azecan-1-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid has a molecular weight of 442.99 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(azecan-1-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 10575222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).