1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid

C19H19ClN2O4 — CID 120549686

IUPAC1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCC1)Nc1ccc(OCc2ccccn2)c(Cl)c1
InChIInChI=1S/C19H19ClN2O4/c20-15-10-13(22-17(23)11-19(18(24)25)7-3-8-19)5-6-16(15)26-12-14-4-1-2-9-21-14/h1-2,4-6,9-10H,3,7-8,11-12H2,(H,22,23)(H,24,25)
InChIKeyKKDKRZIWIDUSBX-UHFFFAOYSA-N
MW374.82 g/mol
LogP3.90
Rot. Bonds7

About 1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid

1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid (PubChem CID 120549686) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is 1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid
PubChem CID120549686
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC Name1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCC1)Nc1ccc(OCc2ccccn2)c(Cl)c1
InChIInChI=1S/C19H19ClN2O4/c20-15-10-13(22-17(23)11-19(18(24)25)7-3-8-19)5-6-16(15)26-12-14-4-1-2-9-21-14/h1-2,4-6,9-10H,3,7-8,11-12H2,(H,22,23)(H,24,25)
InChIKeyKKDKRZIWIDUSBX-UHFFFAOYSA-N
XLogP3.90
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutyl]prop-2-enamide
CID 172888497
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-(cyclopropylmethylamino)acetamide
CID 119867082
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]benzamide
CID 175816662
1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43396507
1-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(2-phenylethyl)urea
CID 60599188
2-[[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]carbamoylamino]-N-methylacetamide
CID 60601007
4-benzoyl-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]piperazine-1-carboxamide
CID 60600985
3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methyl-1-[(1S,2R)-2-methylcyclohexyl]urea
CID 97023380
1-[2-(4-chlorophenoxy)ethyl]-3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]urea
CID 60600852
N-(3-chloro-4-methoxyphenyl)-3-pyridin-2-ylpropanamide
CID 47468190
2-acetamido-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-methylbutanamide
CID 86857583
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 60600808

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid (CID 120549686) is 1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid is O=C(CC1(C(=O)O)CCC1)Nc1ccc(OCc2ccccn2)c(Cl)c1.
What is the InChIKey of 1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid?
The InChIKey is KKDKRZIWIDUSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c20-15-10-13(22-17(23)11-19(18(24)25)7-3-8-19)5-6-16(15)26-12-14-4-1-2-9-21-14/h1-2,4-6,9-10H,3,7-8,11-12H2,(H,22,23)(H,24,25).
What are the key properties of 1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid?
1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid has a molecular weight of 374.82 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120549686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).