2-[3-chloro-N-(oxan-4-ylcarbamoyl)anilino]acetic acid

C14H17ClN2O4 — CID 61202601

IUPAC2-[3-chloro-N-(oxan-4-ylcarbamoyl)anilino]acetic acid
SMILESO=C(O)CN(C(=O)NC1CCOCC1)c1cccc(Cl)c1
InChIInChI=1S/C14H17ClN2O4/c15-10-2-1-3-12(8-10)17(9-13(18)19)14(20)16-11-4-6-21-7-5-11/h1-3,8,11H,4-7,9H2,(H,16,20)(H,18,19)
InChIKeyPNTVGCNJALDLLM-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.12
Rot. Bonds4

About 2-[3-chloro-N-(oxan-4-ylcarbamoyl)anilino]acetic acid

2-[3-chloro-N-(oxan-4-ylcarbamoyl)anilino]acetic acid (PubChem CID 61202601) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 2-[3-chloro-N-(oxan-4-ylcarbamoyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-N-(oxan-4-ylcarbamoyl)anilino]acetic acid
PubChem CID61202601
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name2-[3-chloro-N-(oxan-4-ylcarbamoyl)anilino]acetic acid
SMILESO=C(O)CN(C(=O)NC1CCOCC1)c1cccc(Cl)c1
InChIInChI=1S/C14H17ClN2O4/c15-10-2-1-3-12(8-10)17(9-13(18)19)14(20)16-11-4-6-21-7-5-11/h1-3,8,11H,4-7,9H2,(H,16,20)(H,18,19)
InChIKeyPNTVGCNJALDLLM-UHFFFAOYSA-N
XLogP2.12
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-N-[2-(cyclopropylamino)acetyl]anilino)acetic acid
CID 61159944
2-[N-(2-aminoethylcarbamoyl)-3-chloroanilino]acetic acid
CID 61403139
2-[N-[(4-hydroxycyclohexyl)carbamoyl]anilino]acetic acid
CID 61185084
2-[3-chloro-N-(3-methylbutan-2-ylcarbamoyl)anilino]acetic acid
CID 61186137
2-[3-chloro-N-(prop-2-enylcarbamoyl)anilino]acetic acid
CID 61193527
2-[3-chloro-N-(oxolan-3-ylmethyl)anilino]acetic acid
CID 61311488
2-(3-chloro-N-(2-methylpiperidine-1-carbonyl)anilino)acetic acid
CID 61188614
2-(N-[(2R)-2-aminopropanoyl]-3-chloroanilino)acetic acid
CID 54996152
2-[3-chloro-N-(oxetan-3-yl)anilino]acetic acid
CID 83824916
2-[3-chloro-N-(3-methylpentan-2-ylcarbamoyl)anilino]acetic acid
CID 61465565
2-[3-chloro-N-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]anilino]acetic acid
CID 61465880
2-(3-amino-N-methylanilino)-N-(oxan-4-yl)acetamide
CID 63098177

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-N-(oxan-4-ylcarbamoyl)anilino]acetic acid?
The IUPAC name of 2-[3-chloro-N-(oxan-4-ylcarbamoyl)anilino]acetic acid (CID 61202601) is 2-[3-chloro-N-(oxan-4-ylcarbamoyl)anilino]acetic acid.
What is the SMILES notation for 2-[3-chloro-N-(oxan-4-ylcarbamoyl)anilino]acetic acid?
The canonical SMILES for 2-[3-chloro-N-(oxan-4-ylcarbamoyl)anilino]acetic acid is O=C(O)CN(C(=O)NC1CCOCC1)c1cccc(Cl)c1.
What is the InChIKey of 2-[3-chloro-N-(oxan-4-ylcarbamoyl)anilino]acetic acid?
The InChIKey is PNTVGCNJALDLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c15-10-2-1-3-12(8-10)17(9-13(18)19)14(20)16-11-4-6-21-7-5-11/h1-3,8,11H,4-7,9H2,(H,16,20)(H,18,19).
What are the key properties of 2-[3-chloro-N-(oxan-4-ylcarbamoyl)anilino]acetic acid?
2-[3-chloro-N-(oxan-4-ylcarbamoyl)anilino]acetic acid has a molecular weight of 312.75 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-N-(oxan-4-ylcarbamoyl)anilino]acetic acid is sourced from PubChem (CID 61202601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).