2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-imidazol-5-yl)phenyl]methyl]carbamate

C27H30N4O4 — CID 155908682

IUPAC2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-imidazol-5-yl)phenyl]methyl]carbamate
SMILESCCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cccc(-c4cnc[nH]4)c3)c(=O)oc2c1
InChIInChI=1S/C27H30N4O4/c1-4-31(5-2)21-9-10-22-18(3)23(26(32)35-25(22)14-21)11-12-34-27(33)29-15-19-7-6-8-20(13-19)24-16-28-17-30-24/h6-10,13-14,16-17H,4-5,11-12,15H2,1-3H3,(H,28,30)(H,29,33)
InChIKeyWFSFODPKYFDLDK-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.81
Rot. Bonds9

About 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-imidazol-5-yl)phenyl]methyl]carbamate

2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-imidazol-5-yl)phenyl]methyl]carbamate (PubChem CID 155908682) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-imidazol-5-yl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-imidazol-5-yl)phenyl]methyl]carbamate
PubChem CID155908682
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-imidazol-5-yl)phenyl]methyl]carbamate
SMILESCCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cccc(-c4cnc[nH]4)c3)c(=O)oc2c1
InChIInChI=1S/C27H30N4O4/c1-4-31(5-2)21-9-10-22-18(3)23(26(32)35-25(22)14-21)11-12-34-27(33)29-15-19-7-6-8-20(13-19)24-16-28-17-30-24/h6-10,13-14,16-17H,4-5,11-12,15H2,1-3H3,(H,28,30)(H,29,33)
InChIKeyWFSFODPKYFDLDK-UHFFFAOYSA-N
XLogP4.81
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.81
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

Kallikrein 5-IN-2
CID 138115400
3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-8-(1~{H}-imidazol-5-ylcarbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 155169556
N-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-2-phenylacetamide
CID 52912227
LC kinetic stabilizer-1
CID 155169665
7-[[4-(2-Methoxyphenyl)pyrimidin-2-yl]amino]-4-piperazin-1-ylchromen-2-one
CID 155677673
3-[2-[7-(Diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one
CID 164614270
(2S)-6-acetamido-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 24014400
L-Lysinamide, N2-acetyl-L-arginyl-L-histidyl-L-lysyl-N6-acetyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-
CID 71295753
ethyl 4-[3-[4-(1H-imidazol-5-yl)phenoxy]propyl]piperazine-1-carboxylate
CID 44335428
7-Anilino-4-(1H-imidazol-1-ylmethyl)-2H-chromen-2-one
CID 51356253
N-[[5-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl]-2H-chromene-3-carboxamide
CID 134130712
2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]-N-(cyclopropylmethyl)acetamide
CID 155511419

Frequently Asked Questions

What is the IUPAC name of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-imidazol-5-yl)phenyl]methyl]carbamate?
The IUPAC name of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-imidazol-5-yl)phenyl]methyl]carbamate (CID 155908682) is 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-imidazol-5-yl)phenyl]methyl]carbamate.
What is the SMILES notation for 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-imidazol-5-yl)phenyl]methyl]carbamate?
The canonical SMILES for 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-imidazol-5-yl)phenyl]methyl]carbamate is CCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cccc(-c4cnc[nH]4)c3)c(=O)oc2c1.
What is the InChIKey of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-imidazol-5-yl)phenyl]methyl]carbamate?
The InChIKey is WFSFODPKYFDLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-4-31(5-2)21-9-10-22-18(3)23(26(32)35-25(22)14-21)11-12-34-27(33)29-15-19-7-6-8-20(13-19)24-16-28-17-30-24/h6-10,13-14,16-17H,4-5,11-12,15H2,1-3H3,(H,28,30)(H,29,33).
What are the key properties of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-imidazol-5-yl)phenyl]methyl]carbamate?
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-imidazol-5-yl)phenyl]methyl]carbamate has a molecular weight of 474.56 g/mol, XLogP of 4.81, 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-(1H-imidazol-5-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 155908682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).