2-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl]cyclobutane-1-carboxylic acid

C16H19ClN2O5 — CID 120976520

IUPAC2-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1NC(=O)CCNC(=O)C1CCC1C(=O)O
InChIInChI=1S/C16H19ClN2O5/c1-24-13-5-2-9(17)8-12(13)19-14(20)6-7-18-15(21)10-3-4-11(10)16(22)23/h2,5,8,10-11H,3-4,6-7H2,1H3,(H,18,21)(H,19,20)(H,22,23)
InChIKeyPUXDYNBYFOQDFZ-UHFFFAOYSA-N
MW354.79 g/mol
LogP1.90
Rot. Bonds7

About 2-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl]cyclobutane-1-carboxylic acid

2-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120976520) has the molecular formula C16H19ClN2O5 and a molecular weight of 354.79 g/mol. Its IUPAC name is 2-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120976520
Molecular FormulaC16H19ClN2O5
Molecular Weight354.79 g/mol
Exact Mass354.10
IUPAC Name2-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1NC(=O)CCNC(=O)C1CCC1C(=O)O
InChIInChI=1S/C16H19ClN2O5/c1-24-13-5-2-9(17)8-12(13)19-14(20)6-7-18-15(21)10-3-4-11(10)16(22)23/h2,5,8,10-11H,3-4,6-7H2,1H3,(H,18,21)(H,19,20)(H,22,23)
InChIKeyPUXDYNBYFOQDFZ-UHFFFAOYSA-N
XLogP1.90
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]cyclopentanecarboxamide
CID 38764224
N-(5-chloro-2-methoxyphenyl)-3-[[2-(cyclopropylmethylamino)acetyl]amino]propanamide
CID 119815029
N-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]benzamide
CID 8763306
(3S)-N-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39351536
2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide
CID 776663
6-[(5-chloro-2-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 6469206
N-(5-chloro-2-methoxyphenyl)-3-(5-chloro-2-methylanilino)propanamide
CID 109038439
3-(tert-butylamino)-N-(5-chloro-2-methoxyphenyl)propanamide
CID 54928228
cis-(1S,2R)-N-[3-(4-chloro-2-methylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 38741503
2-amino-N-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]-3-methoxypropanamide
CID 120991653
4-N-(5-chloro-2-methoxyphenyl)-1-N-propylcyclohexane-1,4-dicarboxamide
CID 109144380
N'-(5-chloro-2-methoxyphenyl)butanediamide
CID 94271903

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl]cyclobutane-1-carboxylic acid (CID 120976520) is 2-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl]cyclobutane-1-carboxylic acid is COc1ccc(Cl)cc1NC(=O)CCNC(=O)C1CCC1C(=O)O.
What is the InChIKey of 2-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is PUXDYNBYFOQDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O5/c1-24-13-5-2-9(17)8-12(13)19-14(20)6-7-18-15(21)10-3-4-11(10)16(22)23/h2,5,8,10-11H,3-4,6-7H2,1H3,(H,18,21)(H,19,20)(H,22,23).
What are the key properties of 2-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl]cyclobutane-1-carboxylic acid?
2-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 354.79 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120976520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).