2-[(2-chloro-6-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid

C14H17ClN2O4 — CID 103293157

IUPAC2-[(2-chloro-6-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)NCc1c(Cl)cccc1OC
InChIInChI=1S/C14H17ClN2O4/c1-3-7-17(9-13(18)19)14(20)16-8-10-11(15)5-4-6-12(10)21-2/h3-6H,1,7-9H2,2H3,(H,16,20)(H,18,19)
InChIKeyPXASXTWLQLFEJR-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.13
Rot. Bonds7

About 2-[(2-chloro-6-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid

2-[(2-chloro-6-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid (PubChem CID 103293157) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 2-[(2-chloro-6-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid
PubChem CID103293157
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name2-[(2-chloro-6-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)NCc1c(Cl)cccc1OC
InChIInChI=1S/C14H17ClN2O4/c1-3-7-17(9-13(18)19)14(20)16-8-10-11(15)5-4-6-12(10)21-2/h3-6H,1,7-9H2,2H3,(H,16,20)(H,18,19)
InChIKeyPXASXTWLQLFEJR-UHFFFAOYSA-N
XLogP2.13
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-6-methoxyphenyl)methyl-prop-2-enylamino]acetic acid
CID 104819002
2-[2-(2-methoxyphenyl)ethylcarbamoyl-prop-2-enylamino]acetic acid
CID 106262023
methyl N-[(2-chloro-6-methoxyphenyl)methyl]carbamate
CID 103292136
N-[(2-chloro-6-methoxyphenyl)methyl]-2-(prop-2-enylamino)acetamide
CID 103292336
2-amino-N-[(2-chloro-6-methoxyphenyl)methyl]pent-4-enamide
CID 103292415
2-[(2-ethylphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid
CID 79285251
(E)-N-[(2-chloro-6-methoxyphenyl)methyl]but-2-enamide
CID 103292106
1-amino-3-[(2-chloro-6-methoxyphenyl)methyl]urea
CID 103293245
N-[(2-chloro-6-methoxyphenyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 103292723
3-[(2-chlorophenyl)methyl]-1,1-bis(prop-2-enyl)urea
CID 108897654
1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 103293265
5-amino-N-[(2-chloro-6-methoxyphenyl)methyl]pentanamide
CID 103292504

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(2-chloro-6-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid (CID 103293157) is 2-[(2-chloro-6-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(2-chloro-6-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(2-chloro-6-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)NCc1c(Cl)cccc1OC.
What is the InChIKey of 2-[(2-chloro-6-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid?
The InChIKey is PXASXTWLQLFEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-3-7-17(9-13(18)19)14(20)16-8-10-11(15)5-4-6-12(10)21-2/h3-6H,1,7-9H2,2H3,(H,16,20)(H,18,19).
What are the key properties of 2-[(2-chloro-6-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid?
2-[(2-chloro-6-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid has a molecular weight of 312.75 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 103293157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).