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

C21H26ClN3O4 — CID 18348957

IUPAC2-[3-chloro-5-(dipropylcarbamoyl)phenoxy]ethyl-pyridin-4-ylcarbamic acid
SMILESCCCN(CCC)C(=O)c1cc(Cl)cc(OCCN(C(=O)O)c2ccncc2)c1
InChIInChI=1S/C21H26ClN3O4/c1-3-9-24(10-4-2)20(26)16-13-17(22)15-19(14-16)29-12-11-25(21(27)28)18-5-7-23-8-6-18/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,27,28)
InChIKeyXVSGREKMNCQECB-UHFFFAOYSA-N
MW419.91 g/mol
LogP4.56
Rot. Bonds10

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

2-[3-chloro-5-(dipropylcarbamoyl)phenoxy]ethyl-pyridin-4-ylcarbamic acid (PubChem CID 18348957) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is 2-[3-chloro-5-(dipropylcarbamoyl)phenoxy]ethyl-pyridin-4-ylcarbamic acid.

Molecular Properties

Compound Name2-[3-chloro-5-(dipropylcarbamoyl)phenoxy]ethyl-pyridin-4-ylcarbamic acid
PubChem CID18348957
Molecular FormulaC21H26ClN3O4
Molecular Weight419.91 g/mol
Exact Mass419.16
IUPAC Name2-[3-chloro-5-(dipropylcarbamoyl)phenoxy]ethyl-pyridin-4-ylcarbamic acid
SMILESCCCN(CCC)C(=O)c1cc(Cl)cc(OCCN(C(=O)O)c2ccncc2)c1
InChIInChI=1S/C21H26ClN3O4/c1-3-9-24(10-4-2)20(26)16-13-17(22)15-19(14-16)29-12-11-25(21(27)28)18-5-7-23-8-6-18/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,27,28)
InChIKeyXVSGREKMNCQECB-UHFFFAOYSA-N
XLogP4.56
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-chloro-5-[ethyl(phenyl)carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid
CID 18349022
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-chloro-N-ethyl-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide
CID 18349210
1-[3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-4-ylamino]ethoxy]benzoyl]piperidine-2-carboxylic acid
CID 18348866
N-(2-bromoethyl)-3,5-dichloro-N-propylbenzamide
CID 80665958
4-[2-[[3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzoyl]-(2-methylpropyl)amino]ethyl]benzoic acid
CID 18348880
N-[2-(tert-butylsulfamoyl)ethyl]-3-chloro-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
CID 18349125
tert-butyl N-[2-[3-chloro-5-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl-(4-fluorophenyl)carbamoyl]phenoxy]ethyl]-N-pyridin-4-ylcarbamate
CID 54432608
3-chloro-N-propan-2-yl-N-[3-(propylsulfonylamino)propyl]-5-[2-(pyridin-4-ylamino)ethoxy]benzamide
CID 18349030
3-chloro-N,N-dipropylbenzamide
CID 669182
N-(3-amino-3-oxopropyl)-3-chloro-N-heptan-4-yl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
CID 18348863

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(dipropylcarbamoyl)phenoxy]ethyl-pyridin-4-ylcarbamic acid?
The IUPAC name of 2-[3-chloro-5-(dipropylcarbamoyl)phenoxy]ethyl-pyridin-4-ylcarbamic acid (CID 18348957) is 2-[3-chloro-5-(dipropylcarbamoyl)phenoxy]ethyl-pyridin-4-ylcarbamic acid.
What is the SMILES notation for 2-[3-chloro-5-(dipropylcarbamoyl)phenoxy]ethyl-pyridin-4-ylcarbamic acid?
The canonical SMILES for 2-[3-chloro-5-(dipropylcarbamoyl)phenoxy]ethyl-pyridin-4-ylcarbamic acid is CCCN(CCC)C(=O)c1cc(Cl)cc(OCCN(C(=O)O)c2ccncc2)c1.
What is the InChIKey of 2-[3-chloro-5-(dipropylcarbamoyl)phenoxy]ethyl-pyridin-4-ylcarbamic acid?
The InChIKey is XVSGREKMNCQECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4/c1-3-9-24(10-4-2)20(26)16-13-17(22)15-19(14-16)29-12-11-25(21(27)28)18-5-7-23-8-6-18/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,27,28).
What are the key properties of 2-[3-chloro-5-(dipropylcarbamoyl)phenoxy]ethyl-pyridin-4-ylcarbamic acid?
2-[3-chloro-5-(dipropylcarbamoyl)phenoxy]ethyl-pyridin-4-ylcarbamic acid has a molecular weight of 419.91 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(dipropylcarbamoyl)phenoxy]ethyl-pyridin-4-ylcarbamic acid is sourced from PubChem (CID 18348957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).