4-chloro-2-(furan-2-ylmethylamino)-5-(piperidine-1-carbonyl)benzoic acid

C18H19ClN2O4 — CID 155439004

IUPAC4-chloro-2-(furan-2-ylmethylamino)-5-(piperidine-1-carbonyl)benzoic acid
SMILESO=C(O)c1cc(C(=O)N2CCCCC2)c(Cl)cc1NCc1ccco1
InChIInChI=1S/C18H19ClN2O4/c19-15-10-16(20-11-12-5-4-8-25-12)14(18(23)24)9-13(15)17(22)21-6-2-1-3-7-21/h4-5,8-10,20H,1-3,6-7,11H2,(H,23,24)
InChIKeyBPMVVAPLGCLUAK-UHFFFAOYSA-N
MW362.81 g/mol
LogP3.87
Rot. Bonds5

About 4-chloro-2-(furan-2-ylmethylamino)-5-(piperidine-1-carbonyl)benzoic acid

4-chloro-2-(furan-2-ylmethylamino)-5-(piperidine-1-carbonyl)benzoic acid (PubChem CID 155439004) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is 4-chloro-2-(furan-2-ylmethylamino)-5-(piperidine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(furan-2-ylmethylamino)-5-(piperidine-1-carbonyl)benzoic acid
PubChem CID155439004
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Name4-chloro-2-(furan-2-ylmethylamino)-5-(piperidine-1-carbonyl)benzoic acid
SMILESO=C(O)c1cc(C(=O)N2CCCCC2)c(Cl)cc1NCc1ccco1
InChIInChI=1S/C18H19ClN2O4/c19-15-10-16(20-11-12-5-4-8-25-12)14(18(23)24)9-13(15)17(22)21-6-2-1-3-7-21/h4-5,8-10,20H,1-3,6-7,11H2,(H,23,24)
InChIKeyBPMVVAPLGCLUAK-UHFFFAOYSA-N
XLogP3.87
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5,7-Dichloro-4-[(furan-2-carbonyl)-amino]-1,2,3,4-tetrahydro-quinoline-2-carboxylic acid
CID 15168512
2-{[3-(2,4-Dichlorophenyl)-2-(2-furoylamino)acryloyl]amino}benzoic acid
CID 2201386
[2-[4-(Furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 17552015
4-chloro-N-(2-furylmethyl)-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 1149837
4-Chloro-2-(furan-2-ylmethylamino)benzoic acid
CID 556937
Methyl 2-{[(1-acetylpiperidin-4-YL)[(5-methylfuran-2-YL)methyl]carbamoyl]amino}-4-chlorobenzoate
CID 16020927
4-Chloro-2-(furan-2-ylmethylamino)-5-(morpholine-4-carbonyl)benzoic acid
CID 155439003
4-Chloro-5-(dimethylcarbamoyl)-2-(furan-2-ylmethylamino)benzoic acid
CID 155439059
4-Chloro-2-(furan-2-ylmethylamino)-5-(methylcarbamoyl)benzoic acid
CID 155439069
4-Chloro-2-(furan-2-ylmethylamino)-5-(phenylcarbamoyl)benzoic acid
CID 155439070
5-Carbamoyl-4-chloro-2-(furan-2-ylmethylamino)benzoic acid
CID 155439079
4-Chloro-5-(ethylcarbamoyl)-2-(furan-2-ylmethylamino)benzoic acid
CID 155451951

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-5-(piperidine-1-carbonyl)benzoic acid?
The IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-5-(piperidine-1-carbonyl)benzoic acid (CID 155439004) is 4-chloro-2-(furan-2-ylmethylamino)-5-(piperidine-1-carbonyl)benzoic acid.
What is the SMILES notation for 4-chloro-2-(furan-2-ylmethylamino)-5-(piperidine-1-carbonyl)benzoic acid?
The canonical SMILES for 4-chloro-2-(furan-2-ylmethylamino)-5-(piperidine-1-carbonyl)benzoic acid is O=C(O)c1cc(C(=O)N2CCCCC2)c(Cl)cc1NCc1ccco1.
What is the InChIKey of 4-chloro-2-(furan-2-ylmethylamino)-5-(piperidine-1-carbonyl)benzoic acid?
The InChIKey is BPMVVAPLGCLUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c19-15-10-16(20-11-12-5-4-8-25-12)14(18(23)24)9-13(15)17(22)21-6-2-1-3-7-21/h4-5,8-10,20H,1-3,6-7,11H2,(H,23,24).
What are the key properties of 4-chloro-2-(furan-2-ylmethylamino)-5-(piperidine-1-carbonyl)benzoic acid?
4-chloro-2-(furan-2-ylmethylamino)-5-(piperidine-1-carbonyl)benzoic acid has a molecular weight of 362.81 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(furan-2-ylmethylamino)-5-(piperidine-1-carbonyl)benzoic acid is sourced from PubChem (CID 155439004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).