2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid

C27H25N3O4 — CID 166146838

IUPAC2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESC/N=C/c1cc(-c2cc(=O)c3cc(C)cc(C(C)Nc4ccccc4C(=O)O)c3o2)ccc1N
InChIInChI=1S/C27H25N3O4/c1-15-10-20(16(2)30-23-7-5-4-6-19(23)27(32)33)26-21(11-15)24(31)13-25(34-26)17-8-9-22(28)18(12-17)14-29-3/h4-14,16,30H,28H2,1-3H3,(H,32,33)/b29-14+
InChIKeyTXBSCANHTXJSFA-IPPBACCNSA-N
MW455.51 g/mol
LogP5.27
Rot. Bonds6

About 2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid

2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (PubChem CID 166146838) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
PubChem CID166146838
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESC/N=C/c1cc(-c2cc(=O)c3cc(C)cc(C(C)Nc4ccccc4C(=O)O)c3o2)ccc1N
InChIInChI=1S/C27H25N3O4/c1-15-10-20(16(2)30-23-7-5-4-6-19(23)27(32)33)26-21(11-15)24(31)13-25(34-26)17-8-9-22(28)18(12-17)14-29-3/h4-14,16,30H,28H2,1-3H3,(H,32,33)/b29-14+
InChIKeyTXBSCANHTXJSFA-IPPBACCNSA-N
XLogP5.27
TPSA117.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111348
2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111045
2-[1-[6-methyl-2-(1-methylindol-6-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166147238
2-[1-(6-methyl-4-oxo-2-pyrimidin-2-ylchromen-8-yl)ethylamino]benzoic acid
CID 166111755
2-[1-[2-(1H-indazol-6-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166146541
2-[1-[6-methyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111769
tert-butyl 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylate
CID 166147067
2-[1-[6-methyl-2-(6-methylsulfanyl-3-pyridinyl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111558
2-[1-[2-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111250
2-[1-[6-methyl-2-(2-methylpyrazolo[1,5-a]pyridin-6-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166146863
tert-butyl 2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxo-3-(trifluoromethyl)chromen-8-yl]ethylamino]benzoate
CID 166147066
2-[1-[6-methyl-4-oxo-2-(2-phenyl-1,3-thiazol-5-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166589503

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (CID 166146838) is 2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is C/N=C/c1cc(-c2cc(=O)c3cc(C)cc(C(C)Nc4ccccc4C(=O)O)c3o2)ccc1N.
What is the InChIKey of 2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The InChIKey is TXBSCANHTXJSFA-IPPBACCNSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-15-10-20(16(2)30-23-7-5-4-6-19(23)27(32)33)26-21(11-15)24(31)13-25(34-26)17-8-9-22(28)18(12-17)14-29-3/h4-14,16,30H,28H2,1-3H3,(H,32,33)/b29-14+.
What are the key properties of 2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid has a molecular weight of 455.51 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 166146838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).