2-[N-[bis(prop-2-enyl)carbamoyl]-3-chloroanilino]acetic acid

C15H17ClN2O3 — CID 61193082

IUPAC2-[N-[bis(prop-2-enyl)carbamoyl]-3-chloroanilino]acetic acid
SMILESC=CCN(CC=C)C(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C15H17ClN2O3/c1-3-8-17(9-4-2)15(21)18(11-14(19)20)13-7-5-6-12(16)10-13/h3-7,10H,1-2,8-9,11H2,(H,19,20)
InChIKeyWIVIDDHTXVIJJL-UHFFFAOYSA-N
MW308.77 g/mol
LogP3.03
Rot. Bonds7

About 2-[N-[bis(prop-2-enyl)carbamoyl]-3-chloroanilino]acetic acid

2-[N-[bis(prop-2-enyl)carbamoyl]-3-chloroanilino]acetic acid (PubChem CID 61193082) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.77 g/mol. Its IUPAC name is 2-[N-[bis(prop-2-enyl)carbamoyl]-3-chloroanilino]acetic acid.

Molecular Properties

Compound Name2-[N-[bis(prop-2-enyl)carbamoyl]-3-chloroanilino]acetic acid
PubChem CID61193082
Molecular FormulaC15H17ClN2O3
Molecular Weight308.77 g/mol
Exact Mass308.09
IUPAC Name2-[N-[bis(prop-2-enyl)carbamoyl]-3-chloroanilino]acetic acid
SMILESC=CCN(CC=C)C(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C15H17ClN2O3/c1-3-8-17(9-4-2)15(21)18(11-14(19)20)13-7-5-6-12(16)10-13/h3-7,10H,1-2,8-9,11H2,(H,19,20)
InChIKeyWIVIDDHTXVIJJL-UHFFFAOYSA-N
XLogP3.03
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[3-chloro-N-(prop-2-enylcarbamoyl)anilino]acetic acid
CID 61193527
2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid
CID 54897844
2-[3-chloro-N-(2-prop-2-enylsulfanylethylcarbamoyl)anilino]acetic acid
CID 106430803
2-(3-chloro-N-(2-phenylacetyl)anilino)acetic acid
CID 28765730
2-(N-[(2R)-2-aminopropanoyl]-3-chloroanilino)acetic acid
CID 54996152
2-[N-(2-aminoethylcarbamoyl)-3-chloroanilino]acetic acid
CID 61403139
2-(3-chloro-N-(6-chloropyridine-2-carbonyl)anilino)acetic acid
CID 62239396
2-(3-chloro-N-(2,2,3,3-tetramethylcyclopropanecarbonyl)anilino)acetic acid
CID 66476459
2-(N-(3-amino-2,2,3-trimethylbutanoyl)-3-chloroanilino)acetic acid
CID 65269873
2-(3-chloro-N-(6-methylpyridine-2-carbonyl)anilino)acetic acid
CID 60826054
2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-chloroanilino)acetic acid
CID 61161477
2-[3-chloro-N-(3-methylbutan-2-ylcarbamoyl)anilino]acetic acid
CID 61186137

Frequently Asked Questions

What is the IUPAC name of 2-[N-[bis(prop-2-enyl)carbamoyl]-3-chloroanilino]acetic acid?
The IUPAC name of 2-[N-[bis(prop-2-enyl)carbamoyl]-3-chloroanilino]acetic acid (CID 61193082) is 2-[N-[bis(prop-2-enyl)carbamoyl]-3-chloroanilino]acetic acid.
What is the SMILES notation for 2-[N-[bis(prop-2-enyl)carbamoyl]-3-chloroanilino]acetic acid?
The canonical SMILES for 2-[N-[bis(prop-2-enyl)carbamoyl]-3-chloroanilino]acetic acid is C=CCN(CC=C)C(=O)N(CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-[N-[bis(prop-2-enyl)carbamoyl]-3-chloroanilino]acetic acid?
The InChIKey is WIVIDDHTXVIJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-3-8-17(9-4-2)15(21)18(11-14(19)20)13-7-5-6-12(16)10-13/h3-7,10H,1-2,8-9,11H2,(H,19,20).
What are the key properties of 2-[N-[bis(prop-2-enyl)carbamoyl]-3-chloroanilino]acetic acid?
2-[N-[bis(prop-2-enyl)carbamoyl]-3-chloroanilino]acetic acid has a molecular weight of 308.77 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[bis(prop-2-enyl)carbamoyl]-3-chloroanilino]acetic acid is sourced from PubChem (CID 61193082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).