2-[3-chloro-5-[ethyl(phenyl)carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid

C23H22ClN3O4 — CID 18349022

IUPAC2-[3-chloro-5-[ethyl(phenyl)carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid
SMILESCCN(C(=O)c1cc(Cl)cc(OCCN(C(=O)O)c2ccncc2)c1)c1ccccc1
InChIInChI=1S/C23H22ClN3O4/c1-2-26(19-6-4-3-5-7-19)22(28)17-14-18(24)16-21(15-17)31-13-12-27(23(29)30)20-8-10-25-11-9-20/h3-11,14-16H,2,12-13H2,1H3,(H,29,30)
InChIKeyJXHDGRJVDFVEON-UHFFFAOYSA-N
MW439.90 g/mol
LogP4.97
Rot. Bonds8

About 2-[3-chloro-5-[ethyl(phenyl)carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid

2-[3-chloro-5-[ethyl(phenyl)carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid (PubChem CID 18349022) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is 2-[3-chloro-5-[ethyl(phenyl)carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid.

Molecular Properties

Compound Name2-[3-chloro-5-[ethyl(phenyl)carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid
PubChem CID18349022
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC Name2-[3-chloro-5-[ethyl(phenyl)carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid
SMILESCCN(C(=O)c1cc(Cl)cc(OCCN(C(=O)O)c2ccncc2)c1)c1ccccc1
InChIInChI=1S/C23H22ClN3O4/c1-2-26(19-6-4-3-5-7-19)22(28)17-14-18(24)16-21(15-17)31-13-12-27(23(29)30)20-8-10-25-11-9-20/h3-11,14-16H,2,12-13H2,1H3,(H,29,30)
InChIKeyJXHDGRJVDFVEON-UHFFFAOYSA-N
XLogP4.97
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-chloro-5-(dipropylcarbamoyl)phenoxy]ethyl-pyridin-4-ylcarbamic acid
CID 18348957
3-chloro-N-ethyl-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide
CID 18349210
methyl 3-chloro-5-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoate
CID 54506147
2-[3-chloro-5-[cyclopentyl-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid
CID 18349149
3-amino-5-ethoxy-N-ethyl-N-phenylbenzamide
CID 81094810
N-[2-(tert-butylsulfamoyl)ethyl]-3-chloro-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
CID 18349125
3,5-dichloro-N-ethyl-N-phenyl-4-propoxybenzamide
CID 18848298
2-chloro-N-ethyl-N-pyridin-4-ylpyridine-4-carboxamide
CID 113236093
N-ethyl-4-(2-phenoxyethoxy)-N-phenylbenzamide
CID 4952665
N-ethyl-N-phenyl-3-pyridin-2-yloxybenzamide
CID 90596664
4-ethoxy-N-ethyl-N-phenylbenzamide
CID 721190
N-ethyl-N-phenyl-3-(2-phenylethoxy)benzamide
CID 17134260

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[ethyl(phenyl)carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid?
The IUPAC name of 2-[3-chloro-5-[ethyl(phenyl)carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid (CID 18349022) is 2-[3-chloro-5-[ethyl(phenyl)carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid.
What is the SMILES notation for 2-[3-chloro-5-[ethyl(phenyl)carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid?
The canonical SMILES for 2-[3-chloro-5-[ethyl(phenyl)carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid is CCN(C(=O)c1cc(Cl)cc(OCCN(C(=O)O)c2ccncc2)c1)c1ccccc1.
What is the InChIKey of 2-[3-chloro-5-[ethyl(phenyl)carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid?
The InChIKey is JXHDGRJVDFVEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c1-2-26(19-6-4-3-5-7-19)22(28)17-14-18(24)16-21(15-17)31-13-12-27(23(29)30)20-8-10-25-11-9-20/h3-11,14-16H,2,12-13H2,1H3,(H,29,30).
What are the key properties of 2-[3-chloro-5-[ethyl(phenyl)carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid?
2-[3-chloro-5-[ethyl(phenyl)carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid has a molecular weight of 439.90 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-[ethyl(phenyl)carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid is sourced from PubChem (CID 18349022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).