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

C26H31N3O5 — CID 164623912

IUPAC2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(3-acetamidophenyl)methyl]carbamate
SMILESCCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cccc(NC(C)=O)c3)c(=O)oc2c1
InChIInChI=1S/C26H31N3O5/c1-5-29(6-2)21-10-11-22-17(3)23(25(31)34-24(22)15-21)12-13-33-26(32)27-16-19-8-7-9-20(14-19)28-18(4)30/h7-11,14-15H,5-6,12-13,16H2,1-4H3,(H,27,32)(H,28,30)
InChIKeyCKLMKXDIYDBIPU-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.37
Rot. Bonds9

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

2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(3-acetamidophenyl)methyl]carbamate (PubChem CID 164623912) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(3-acetamidophenyl)methyl]carbamate.

Molecular Properties

Compound Name2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(3-acetamidophenyl)methyl]carbamate
PubChem CID164623912
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(3-acetamidophenyl)methyl]carbamate
SMILESCCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cccc(NC(C)=O)c3)c(=O)oc2c1
InChIInChI=1S/C26H31N3O5/c1-5-29(6-2)21-10-11-22-17(3)23(25(31)34-24(22)15-21)12-13-33-26(32)27-16-19-8-7-9-20(14-19)28-18(4)30/h7-11,14-15H,5-6,12-13,16H2,1-4H3,(H,27,32)(H,28,30)
InChIKeyCKLMKXDIYDBIPU-UHFFFAOYSA-N
XLogP4.37
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-(7-diethylamino-4-methylcoumarin-3-yl)phenyl)maleimide
CID 122042
4-Methyl-7-(phenylacetamido)coumarin
CID 688125
N-(3-methoxyphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 724184
2H-1-Benzopyran-2-one, 7-(ethylamino)-4-methyl-
CID 120061
(S)-6-acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide
CID 10460379
AAE-M-PBP-amine
CID 24763223
4-[(4-methyl-2-oxo-2H-chromen-7-yl)amino]-4-oxobutanoic acid
CID 2813385
N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 927433
Carbamic acid, N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-, ethyl ester
CID 93864
(S)-Benzyl (6-acetamido-1-((4-methyl-2-oxo-2H-chromen-7-yl)amino)-1-oxohexan-2-yl)carbamate
CID 10435243
(3-phenylphenyl) N-[8-[3-[2-acetamidoethyl(methyl)amino]phenoxy]octyl]carbamate
CID 145978811
2-methoxy-N-(4-methyl-2-oxo-2H-chromen-7-yl)benzamide
CID 681811

Frequently Asked Questions

What is the IUPAC name of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(3-acetamidophenyl)methyl]carbamate?
The IUPAC name of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(3-acetamidophenyl)methyl]carbamate (CID 164623912) is 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(3-acetamidophenyl)methyl]carbamate.
What is the SMILES notation for 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(3-acetamidophenyl)methyl]carbamate?
The canonical SMILES for 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(3-acetamidophenyl)methyl]carbamate is CCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cccc(NC(C)=O)c3)c(=O)oc2c1.
What is the InChIKey of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(3-acetamidophenyl)methyl]carbamate?
The InChIKey is CKLMKXDIYDBIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-5-29(6-2)21-10-11-22-17(3)23(25(31)34-24(22)15-21)12-13-33-26(32)27-16-19-8-7-9-20(14-19)28-18(4)30/h7-11,14-15H,5-6,12-13,16H2,1-4H3,(H,27,32)(H,28,30).
What are the key properties of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(3-acetamidophenyl)methyl]carbamate?
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(3-acetamidophenyl)methyl]carbamate has a molecular weight of 465.55 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 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-acetamidophenyl)methyl]carbamate is sourced from PubChem (CID 164623912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).