amino 3-[[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethoxycarbonylamino]methyl]benzoate

C25H31N3O6 — CID 175212649

IUPACamino 3-[[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethoxycarbonylamino]methyl]benzoate
SMILESCCN(CC)c1ccc2c(c1)OC(=O)C(CCOC(=O)NCc1cccc(C(=O)ON)c1)C2C
InChIInChI=1S/C25H31N3O6/c1-4-28(5-2)19-9-10-20-16(3)21(24(30)33-22(20)14-19)11-12-32-25(31)27-15-17-7-6-8-18(13-17)23(29)34-26/h6-10,13-14,16,21H,4-5,11-12,15,26H2,1-3H3,(H,27,31)
InChIKeyOJJMJKKNMUUVEN-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.52
Rot. Bonds9

About amino 3-[[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethoxycarbonylamino]methyl]benzoate

amino 3-[[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethoxycarbonylamino]methyl]benzoate (PubChem CID 175212649) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is amino 3-[[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethoxycarbonylamino]methyl]benzoate.

Molecular Properties

Compound Nameamino 3-[[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethoxycarbonylamino]methyl]benzoate
PubChem CID175212649
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Nameamino 3-[[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethoxycarbonylamino]methyl]benzoate
SMILESCCN(CC)c1ccc2c(c1)OC(=O)C(CCOC(=O)NCc1cccc(C(=O)ON)c1)C2C
InChIInChI=1S/C25H31N3O6/c1-4-28(5-2)19-9-10-20-16(3)21(24(30)33-22(20)14-19)11-12-32-25(31)27-15-17-7-6-8-18(13-17)23(29)34-26/h6-10,13-14,16,21H,4-5,11-12,15,26H2,1-3H3,(H,27,31)
InChIKeyOJJMJKKNMUUVEN-UHFFFAOYSA-N
XLogP3.52
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze amino 3-[[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethoxycarbonylamino]methyl]benzoate with MolForge

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Related Compounds

2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-[(3-sulfamoylphenyl)methyl]carbamate
CID 163209079
2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-(3H-benzimidazol-5-ylmethyl)carbamate
CID 175221442
N-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl]acetamide
CID 163208932
1-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl]-3-[(4-phenylphenyl)methyl]urea
CID 175210329
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(dimethylcarbamoyl)phenyl]methyl]carbamate
CID 164804539
(E)-3-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide
CID 163209042
methyl 3-[3-[[3-[7-(diethylamino)-2-oxochromen-4-yl]propoxycarbonylamino]methyl]phenyl]propanoate
CID 164804467
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(diethylamino)benzoate
CID 7665195
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-pyrazol-4-yl)phenyl]methyl]carbamate
CID 164804556
methyl 3-[[(2-amino-3-methoxypropanoyl)amino]methyl]benzoate;hydrochloride
CID 120992458
methyl 3-(acetamidomethyl)benzoate
CID 20717921
methyl 3-[3-(dimethylamino)-6-(methylaminomethyl)-9H-xanthen-9-yl]benzoate
CID 59141356

Frequently Asked Questions

What is the IUPAC name of amino 3-[[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethoxycarbonylamino]methyl]benzoate?
The IUPAC name of amino 3-[[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethoxycarbonylamino]methyl]benzoate (CID 175212649) is amino 3-[[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethoxycarbonylamino]methyl]benzoate.
What is the SMILES notation for amino 3-[[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethoxycarbonylamino]methyl]benzoate?
The canonical SMILES for amino 3-[[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethoxycarbonylamino]methyl]benzoate is CCN(CC)c1ccc2c(c1)OC(=O)C(CCOC(=O)NCc1cccc(C(=O)ON)c1)C2C.
What is the InChIKey of amino 3-[[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethoxycarbonylamino]methyl]benzoate?
The InChIKey is OJJMJKKNMUUVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-4-28(5-2)19-9-10-20-16(3)21(24(30)33-22(20)14-19)11-12-32-25(31)27-15-17-7-6-8-18(13-17)23(29)34-26/h6-10,13-14,16,21H,4-5,11-12,15,26H2,1-3H3,(H,27,31).
What are the key properties of amino 3-[[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethoxycarbonylamino]methyl]benzoate?
amino 3-[[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethoxycarbonylamino]methyl]benzoate has a molecular weight of 469.54 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for amino 3-[[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethoxycarbonylamino]methyl]benzoate is sourced from PubChem (CID 175212649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).