1-(3-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea

C20H21N3O3 — CID 50762131

IUPAC1-(3-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea
SMILESCCCNc1c(NC(=O)Nc2cccc(C)c2)c(=O)oc2ccccc12
InChIInChI=1S/C20H21N3O3/c1-3-11-21-17-15-9-4-5-10-16(15)26-19(24)18(17)23-20(25)22-14-8-6-7-13(2)12-14/h4-10,12,21H,3,11H2,1-2H3,(H2,22,23,25)
InChIKeyJRHCYBGRYKLFGD-UHFFFAOYSA-N
MW351.41 g/mol
LogP4.57
Rot. Bonds5

About 1-(3-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea

1-(3-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea (PubChem CID 50762131) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea
PubChem CID50762131
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name1-(3-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea
SMILESCCCNc1c(NC(=O)Nc2cccc(C)c2)c(=O)oc2ccccc12
InChIInChI=1S/C20H21N3O3/c1-3-11-21-17-15-9-4-5-10-16(15)26-19(24)18(17)23-20(25)22-14-8-6-7-13(2)12-14/h4-10,12,21H,3,11H2,1-2H3,(H2,22,23,25)
InChIKeyJRHCYBGRYKLFGD-UHFFFAOYSA-N
XLogP4.57
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea
CID 35397184
1-(2-chloro-4-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea
CID 35397147
1-(2-methoxy-5-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea
CID 50762086
1-[4-(ethylamino)-2-oxochromen-3-yl]-3-(3-methylsulfanylphenyl)urea
CID 35396970
1-(2-methoxyphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea
CID 22433730
1-[4-(methylamino)-2-oxochromen-3-yl]-3-propylurea
CID 6471719
1-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-4-(propylamino)chromen-3-yl]urea
CID 40639404
3,5-dimethyl-N-[2-oxo-4-(propylamino)chromen-3-yl]benzenesulfonamide
CID 50778760
1-[4-(ethylamino)-2-oxochromen-3-yl]-3-(4-methyl-2-nitrophenyl)urea
CID 35396955
1-[4-(ethylamino)-2-oxochromen-3-yl]-3-propan-2-ylurea
CID 6471934
1-benzyl-3-[4-(ethylamino)-2-oxochromen-3-yl]urea
CID 50762055
1-[4-(benzylamino)-2-oxochromen-3-yl]-3-(4-ethoxyphenyl)urea
CID 50763402

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea (CID 50762131) is 1-(3-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea is CCCNc1c(NC(=O)Nc2cccc(C)c2)c(=O)oc2ccccc12.
What is the InChIKey of 1-(3-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea?
The InChIKey is JRHCYBGRYKLFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-3-11-21-17-15-9-4-5-10-16(15)26-19(24)18(17)23-20(25)22-14-8-6-7-13(2)12-14/h4-10,12,21H,3,11H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-(3-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea?
1-(3-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea has a molecular weight of 351.41 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea is sourced from PubChem (CID 50762131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).