4-[(2-carbamoyl-3-chloroanilino)methyl]oxane-4-carboxylic acid

C14H17ClN2O4 — CID 115438731

IUPAC4-[(2-carbamoyl-3-chloroanilino)methyl]oxane-4-carboxylic acid
SMILESNC(=O)c1c(Cl)cccc1NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H17ClN2O4/c15-9-2-1-3-10(11(9)12(16)18)17-8-14(13(19)20)4-6-21-7-5-14/h1-3,17H,4-8H2,(H2,16,18)(H,19,20)
InChIKeyHPFCUYBQOWIEMI-UHFFFAOYSA-N
MW312.75 g/mol
LogP1.73
Rot. Bonds5

About 4-[(2-carbamoyl-3-chloroanilino)methyl]oxane-4-carboxylic acid

4-[(2-carbamoyl-3-chloroanilino)methyl]oxane-4-carboxylic acid (PubChem CID 115438731) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 4-[(2-carbamoyl-3-chloroanilino)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-carbamoyl-3-chloroanilino)methyl]oxane-4-carboxylic acid
PubChem CID115438731
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name4-[(2-carbamoyl-3-chloroanilino)methyl]oxane-4-carboxylic acid
SMILESNC(=O)c1c(Cl)cccc1NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H17ClN2O4/c15-9-2-1-3-10(11(9)12(16)18)17-8-14(13(19)20)4-6-21-7-5-14/h1-3,17H,4-8H2,(H2,16,18)(H,19,20)
InChIKeyHPFCUYBQOWIEMI-UHFFFAOYSA-N
XLogP1.73
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-carbamoyl-4-fluoroanilino)methyl]oxane-4-carboxylic acid
CID 115438727
4-[[(3-chloro-4-pyridinyl)amino]methyl]oxane-4-carboxamide
CID 84595497
3-(2-carbamoyl-3-chloroanilino)propanoic acid
CID 62501578
2-[[4-(aminomethyl)phenyl]methylamino]-6-chlorobenzamide
CID 81089935
4-[[[2-(2-chlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541780
4-[[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542025
2,6-dichloro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 103849383
2-[[1-(aminomethyl)cyclopentyl]amino]-6-chlorobenzamide
CID 63888825
2-chloro-6-(methylamino)benzamide
CID 58906344
4-[[2-(2-chlorophenyl)sulfanylpropanoylamino]methyl]oxane-4-carboxylic acid
CID 120541875
4-(aminomethyl)-N-(3-chloro-2-fluorophenyl)oxane-4-carboxamide
CID 115438956
4-[[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542776

Frequently Asked Questions

What is the IUPAC name of 4-[(2-carbamoyl-3-chloroanilino)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(2-carbamoyl-3-chloroanilino)methyl]oxane-4-carboxylic acid (CID 115438731) is 4-[(2-carbamoyl-3-chloroanilino)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(2-carbamoyl-3-chloroanilino)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(2-carbamoyl-3-chloroanilino)methyl]oxane-4-carboxylic acid is NC(=O)c1c(Cl)cccc1NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(2-carbamoyl-3-chloroanilino)methyl]oxane-4-carboxylic acid?
The InChIKey is HPFCUYBQOWIEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c15-9-2-1-3-10(11(9)12(16)18)17-8-14(13(19)20)4-6-21-7-5-14/h1-3,17H,4-8H2,(H2,16,18)(H,19,20).
What are the key properties of 4-[(2-carbamoyl-3-chloroanilino)methyl]oxane-4-carboxylic acid?
4-[(2-carbamoyl-3-chloroanilino)methyl]oxane-4-carboxylic acid has a molecular weight of 312.75 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-carbamoyl-3-chloroanilino)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115438731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).