1-[4-(benzylamino)-2-oxochromen-3-yl]-3-(4-ethoxyphenyl)urea

C25H23N3O4 — CID 50763402

IUPAC1-[4-(benzylamino)-2-oxochromen-3-yl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)Nc2c(NCc3ccccc3)c3ccccc3oc2=O)cc1
InChIInChI=1S/C25H23N3O4/c1-2-31-19-14-12-18(13-15-19)27-25(30)28-23-22(26-16-17-8-4-3-5-9-17)20-10-6-7-11-21(20)32-24(23)29/h3-15,26H,2,16H2,1H3,(H2,27,28,30)
InChIKeyRRXMKNKHXKVSHM-UHFFFAOYSA-N
MW429.48 g/mol
LogP5.45
Rot. Bonds7

About 1-[4-(benzylamino)-2-oxochromen-3-yl]-3-(4-ethoxyphenyl)urea

1-[4-(benzylamino)-2-oxochromen-3-yl]-3-(4-ethoxyphenyl)urea (PubChem CID 50763402) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 1-[4-(benzylamino)-2-oxochromen-3-yl]-3-(4-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-(benzylamino)-2-oxochromen-3-yl]-3-(4-ethoxyphenyl)urea
PubChem CID50763402
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name1-[4-(benzylamino)-2-oxochromen-3-yl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)Nc2c(NCc3ccccc3)c3ccccc3oc2=O)cc1
InChIInChI=1S/C25H23N3O4/c1-2-31-19-14-12-18(13-15-19)27-25(30)28-23-22(26-16-17-8-4-3-5-9-17)20-10-6-7-11-21(20)32-24(23)29/h3-15,26H,2,16H2,1H3,(H2,27,28,30)
InChIKeyRRXMKNKHXKVSHM-UHFFFAOYSA-N
XLogP5.45
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(benzylamino)-2-oxochromen-3-yl]-3-(4-ethoxyphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-(4-ethoxyphenyl)urea
CID 35397277
1-benzyl-3-[4-(ethylamino)-2-oxochromen-3-yl]urea
CID 50762055
1-(4-methoxyphenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea
CID 6471218
1-(4-chlorophenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea
CID 35397184
N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4,5-trimethoxybenzamide
CID 17252005
1-(4-ethoxyphenyl)-3-(4-oxochromen-2-yl)urea
CID 3042361
N-[4-(benzylamino)-2-oxochromen-3-yl]-2-(3-methoxyphenyl)acetamide
CID 17251997
ethyl 4-(benzylamino)-2-oxochromene-3-carboxylate
CID 170872042
3-benzamido-N-(4-ethoxyphenyl)-1-benzofuran-2-carboxamide
CID 20875337
N-(4-ethoxyphenyl)-3-[[2-(4-ethoxyphenyl)acetyl]amino]-1-benzofuran-2-carboxamide
CID 20875357
1-(3-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea
CID 50762131
1-[4-(ethylamino)-2-oxochromen-3-yl]-3-propan-2-ylurea
CID 6471934

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-2-oxochromen-3-yl]-3-(4-ethoxyphenyl)urea?
The IUPAC name of 1-[4-(benzylamino)-2-oxochromen-3-yl]-3-(4-ethoxyphenyl)urea (CID 50763402) is 1-[4-(benzylamino)-2-oxochromen-3-yl]-3-(4-ethoxyphenyl)urea.
What is the SMILES notation for 1-[4-(benzylamino)-2-oxochromen-3-yl]-3-(4-ethoxyphenyl)urea?
The canonical SMILES for 1-[4-(benzylamino)-2-oxochromen-3-yl]-3-(4-ethoxyphenyl)urea is CCOc1ccc(NC(=O)Nc2c(NCc3ccccc3)c3ccccc3oc2=O)cc1.
What is the InChIKey of 1-[4-(benzylamino)-2-oxochromen-3-yl]-3-(4-ethoxyphenyl)urea?
The InChIKey is RRXMKNKHXKVSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-2-31-19-14-12-18(13-15-19)27-25(30)28-23-22(26-16-17-8-4-3-5-9-17)20-10-6-7-11-21(20)32-24(23)29/h3-15,26H,2,16H2,1H3,(H2,27,28,30).
What are the key properties of 1-[4-(benzylamino)-2-oxochromen-3-yl]-3-(4-ethoxyphenyl)urea?
1-[4-(benzylamino)-2-oxochromen-3-yl]-3-(4-ethoxyphenyl)urea has a molecular weight of 429.48 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)-2-oxochromen-3-yl]-3-(4-ethoxyphenyl)urea is sourced from PubChem (CID 50763402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).