2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(dimethylcarbamoyl)phenyl]methyl]carbamate

C27H33N3O5 — CID 164804539

IUPAC2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(dimethylcarbamoyl)phenyl]methyl]carbamate
SMILESCCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cccc(C(=O)N(C)C)c3)c(=O)oc2c1
InChIInChI=1S/C27H33N3O5/c1-6-30(7-2)21-11-12-22-18(3)23(26(32)35-24(22)16-21)13-14-34-27(33)28-17-19-9-8-10-20(15-19)25(31)29(4)5/h8-12,15-16H,6-7,13-14,17H2,1-5H3,(H,28,33)
InChIKeyKCCSFRQNJNXSKU-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.12
Rot. Bonds9

About 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(dimethylcarbamoyl)phenyl]methyl]carbamate

2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(dimethylcarbamoyl)phenyl]methyl]carbamate (PubChem CID 164804539) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(dimethylcarbamoyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(dimethylcarbamoyl)phenyl]methyl]carbamate
PubChem CID164804539
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(dimethylcarbamoyl)phenyl]methyl]carbamate
SMILESCCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cccc(C(=O)N(C)C)c3)c(=O)oc2c1
InChIInChI=1S/C27H33N3O5/c1-6-30(7-2)21-11-12-22-18(3)23(26(32)35-24(22)16-21)13-14-34-27(33)28-17-19-9-8-10-20(15-19)25(31)29(4)5/h8-12,15-16H,6-7,13-14,17H2,1-5H3,(H,28,33)
InChIKeyKCCSFRQNJNXSKU-UHFFFAOYSA-N
XLogP4.12
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-pyrazol-4-yl)phenyl]methyl]carbamate
CID 164804556
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-phenylethyl)carbamate
CID 164804564
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrazin-2-ylmethyl)carbamate
CID 164804483
2-[7-[ethyl(methyl)amino]-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrimidin-2-ylmethyl)carbamate
CID 164804466
methyl 2-[3-[[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethylcarbamoylamino]methyl]phenoxy]acetate
CID 155169603
1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-methylurea
CID 155169454
methyl 3-[3-[[3-[7-(diethylamino)-2-oxochromen-4-yl]propoxycarbonylamino]methyl]phenyl]propanoate
CID 164804467
3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[3-[hydroxy(methyl)amino]propyl]propanamide
CID 167146206
N-[2-[7-[ethyl(methyl)amino]-4-methyl-2-oxochromen-3-yl]ethyl]acetamide
CID 167146208
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 4914211
7-(diethylamino)-3-[6-(2-fluorophenyl)-3-oxohexyl]-4-methylchromen-2-one
CID 165031308
amino 3-[[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethoxycarbonylamino]methyl]benzoate
CID 175212649

Frequently Asked Questions

What is the IUPAC name of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(dimethylcarbamoyl)phenyl]methyl]carbamate?
The IUPAC name of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(dimethylcarbamoyl)phenyl]methyl]carbamate (CID 164804539) is 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(dimethylcarbamoyl)phenyl]methyl]carbamate.
What is the SMILES notation for 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(dimethylcarbamoyl)phenyl]methyl]carbamate?
The canonical SMILES for 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(dimethylcarbamoyl)phenyl]methyl]carbamate is CCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cccc(C(=O)N(C)C)c3)c(=O)oc2c1.
What is the InChIKey of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(dimethylcarbamoyl)phenyl]methyl]carbamate?
The InChIKey is KCCSFRQNJNXSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-6-30(7-2)21-11-12-22-18(3)23(26(32)35-24(22)16-21)13-14-34-27(33)28-17-19-9-8-10-20(15-19)25(31)29(4)5/h8-12,15-16H,6-7,13-14,17H2,1-5H3,(H,28,33).
What are the key properties of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(dimethylcarbamoyl)phenyl]methyl]carbamate?
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(dimethylcarbamoyl)phenyl]methyl]carbamate has a molecular weight of 479.58 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(dimethylcarbamoyl)phenyl]methyl]carbamate is sourced from PubChem (CID 164804539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).