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

C27H31N5O3 — CID 155169665

IUPAC1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-[[3-(1H-imidazol-5-yl)phenyl]methyl]urea
SMILESCCN(CC)c1ccc2c(C)c(CCNC(=O)NCc3cccc(-c4cnc[nH]4)c3)c(=O)oc2c1
InChIInChI=1S/C27H31N5O3/c1-4-32(5-2)21-9-10-22-18(3)23(26(33)35-25(22)14-21)11-12-29-27(34)30-15-19-7-6-8-20(13-19)24-16-28-17-31-24/h6-10,13-14,16-17H,4-5,11-12,15H2,1-3H3,(H,28,31)(H2,29,30,34)
InChIKeyHZXLPUWIDZEPQG-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.38
Rot. Bonds9

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

1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-[[3-(1H-imidazol-5-yl)phenyl]methyl]urea (PubChem CID 155169665) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-[[3-(1H-imidazol-5-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-[[3-(1H-imidazol-5-yl)phenyl]methyl]urea
PubChem CID155169665
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-[[3-(1H-imidazol-5-yl)phenyl]methyl]urea
SMILESCCN(CC)c1ccc2c(C)c(CCNC(=O)NCc3cccc(-c4cnc[nH]4)c3)c(=O)oc2c1
InChIInChI=1S/C27H31N5O3/c1-4-32(5-2)21-9-10-22-18(3)23(26(33)35-25(22)14-21)11-12-29-27(34)30-15-19-7-6-8-20(13-19)24-16-28-17-31-24/h6-10,13-14,16-17H,4-5,11-12,15H2,1-3H3,(H,28,31)(H2,29,30,34)
InChIKeyHZXLPUWIDZEPQG-UHFFFAOYSA-N
XLogP4.38
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Coumarin 7
CID 94381
2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl ~{N}-[[3-(1~{H}-imidazol-5-yl)phenyl]methyl]carbamate
CID 155908682
(S)-3-(6,8-Dimethylimidazo[1,2-a]pyrazin-2-yl)-7-(3-methylpiperazin-1-yl)-2H-chromen-2-one
CID 89655253
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
1-[4-(1H-Imidazol-4-ylmethyl)-benzyl]-3-(3-methoxy-phenyl)-urea
CID 9819139
N-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-2-phenylacetamide
CID 52912227
3-(Imidazo[1,2-a]pyridin-2-yl)-7-(piperazin-1-yl)-2H-chromen-2-one
CID 71622408
3-(6-Methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one
CID 71622687
3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one
CID 89654975
3-(6-Methylimidazo[1,2-a]pyrazin-2-yl)-7-(piperazin-1-yl)-2h-chromen-2-one
CID 89655987
3-Imidazo[1,2-a]pyrazin-2-yl-7-piperazin-1-ylchromen-2-one
CID 89656703

Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-[[3-(1H-imidazol-5-yl)phenyl]methyl]urea?
The IUPAC name of 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-[[3-(1H-imidazol-5-yl)phenyl]methyl]urea (CID 155169665) is 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-[[3-(1H-imidazol-5-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-[[3-(1H-imidazol-5-yl)phenyl]methyl]urea?
The canonical SMILES for 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-[[3-(1H-imidazol-5-yl)phenyl]methyl]urea is CCN(CC)c1ccc2c(C)c(CCNC(=O)NCc3cccc(-c4cnc[nH]4)c3)c(=O)oc2c1.
What is the InChIKey of 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-[[3-(1H-imidazol-5-yl)phenyl]methyl]urea?
The InChIKey is HZXLPUWIDZEPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-4-32(5-2)21-9-10-22-18(3)23(26(33)35-25(22)14-21)11-12-29-27(34)30-15-19-7-6-8-20(13-19)24-16-28-17-31-24/h6-10,13-14,16-17H,4-5,11-12,15H2,1-3H3,(H,28,31)(H2,29,30,34).
What are the key properties of 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-[[3-(1H-imidazol-5-yl)phenyl]methyl]urea?
1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-[[3-(1H-imidazol-5-yl)phenyl]methyl]urea has a molecular weight of 473.58 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-[[3-(1H-imidazol-5-yl)phenyl]methyl]urea is sourced from PubChem (CID 155169665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).