2-[(6-chloro-2H-chromene-3-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid

C16H19ClN2O4 — CID 119346798

IUPAC2-[(6-chloro-2H-chromene-3-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C(=O)C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C16H19ClN2O4/c1-18(2)5-6-19(9-15(20)21)16(22)12-7-11-8-13(17)3-4-14(11)23-10-12/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,20,21)
InChIKeyXVLFNTBPNXCSER-UHFFFAOYSA-N
MW338.79 g/mol
LogP1.59
Rot. Bonds6

About 2-[(6-chloro-2H-chromene-3-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid

2-[(6-chloro-2H-chromene-3-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid (PubChem CID 119346798) has the molecular formula C16H19ClN2O4 and a molecular weight of 338.79 g/mol. Its IUPAC name is 2-[(6-chloro-2H-chromene-3-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(6-chloro-2H-chromene-3-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid
PubChem CID119346798
Molecular FormulaC16H19ClN2O4
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC Name2-[(6-chloro-2H-chromene-3-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C(=O)C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C16H19ClN2O4/c1-18(2)5-6-19(9-15(20)21)16(22)12-7-11-8-13(17)3-4-14(11)23-10-12/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,20,21)
InChIKeyXVLFNTBPNXCSER-UHFFFAOYSA-N
XLogP1.59
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N,N-bis(2-hydroxyethyl)-2H-chromene-3-carboxamide
CID 61234889
2-[(6-chloro-2H-chromene-3-carbonyl)-cyclopropylamino]acetic acid
CID 60827378
methyl 2-[(6-chloro-2H-chromene-3-carbonyl)-methylamino]acetate
CID 43408851
6-chloro-2H-chromene-3-carbonyl chloride
CID 2735716
6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2H-chromene-3-carboxamide
CID 154750928
1-[2-[(6-chloro-2H-chromene-3-carbonyl)-methylamino]acetyl]piperidine-4-carboxylic acid
CID 119235976
6-chloro-N-[(2S)-2-hydroxypropyl]-2H-chromene-3-carboxamide
CID 83059499
methyl 2-[(6-chloro-2H-chromene-3-carbonyl)-propan-2-ylamino]acetate
CID 78884644
3-[(6-chloro-2H-chromene-3-carbonyl)amino]butanoic acid
CID 43242074
N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-N-methyl-2H-chromene-3-carboxamide
CID 51257741
2-[1,3-benzodioxole-5-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802773
6-chloro-N-[2-(methylamino)ethyl]-2H-chromene-3-carboxamide
CID 119504069

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-2H-chromene-3-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[(6-chloro-2H-chromene-3-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid (CID 119346798) is 2-[(6-chloro-2H-chromene-3-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[(6-chloro-2H-chromene-3-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[(6-chloro-2H-chromene-3-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid is CN(C)CCN(CC(=O)O)C(=O)C1=Cc2cc(Cl)ccc2OC1.
What is the InChIKey of 2-[(6-chloro-2H-chromene-3-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid?
The InChIKey is XVLFNTBPNXCSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O4/c1-18(2)5-6-19(9-15(20)21)16(22)12-7-11-8-13(17)3-4-14(11)23-10-12/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,20,21).
What are the key properties of 2-[(6-chloro-2H-chromene-3-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid?
2-[(6-chloro-2H-chromene-3-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid has a molecular weight of 338.79 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-2H-chromene-3-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 119346798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).