1-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl]-3-[(4-phenylphenyl)methyl]urea

C30H35N3O3 — CID 175210329

IUPAC1-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl]-3-[(4-phenylphenyl)methyl]urea
SMILESCCN(CC)c1ccc2c(c1)OC(=O)C(CCNC(=O)NCc1ccc(-c3ccccc3)cc1)C2C
InChIInChI=1S/C30H35N3O3/c1-4-33(5-2)25-15-16-26-21(3)27(29(34)36-28(26)19-25)17-18-31-30(35)32-20-22-11-13-24(14-12-22)23-9-7-6-8-10-23/h6-16,19,21,27H,4-5,17-18,20H2,1-3H3,(H2,31,32,35)
InChIKeyKMDFBQUHAGJPPY-UHFFFAOYSA-N
MW485.63 g/mol
LogP5.73
Rot. Bonds9

About 1-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl]-3-[(4-phenylphenyl)methyl]urea

1-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl]-3-[(4-phenylphenyl)methyl]urea (PubChem CID 175210329) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is 1-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl]-3-[(4-phenylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl]-3-[(4-phenylphenyl)methyl]urea
PubChem CID175210329
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name1-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl]-3-[(4-phenylphenyl)methyl]urea
SMILESCCN(CC)c1ccc2c(c1)OC(=O)C(CCNC(=O)NCc1ccc(-c3ccccc3)cc1)C2C
InChIInChI=1S/C30H35N3O3/c1-4-33(5-2)25-15-16-26-21(3)27(29(34)36-28(26)19-25)17-18-31-30(35)32-20-22-11-13-24(14-12-22)23-9-7-6-8-10-23/h6-16,19,21,27H,4-5,17-18,20H2,1-3H3,(H2,31,32,35)
InChIKeyKMDFBQUHAGJPPY-UHFFFAOYSA-N
XLogP5.73
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl]-3-[(4-phenylphenyl)methyl]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

N-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl]acetamide
CID 163208932
3-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]-N-methylpropanamide
CID 163208966
amino 3-[[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethoxycarbonylamino]methyl]benzoate
CID 175212649
2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-[(3-sulfamoylphenyl)methyl]carbamate
CID 163209079
2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-(3H-benzimidazol-5-ylmethyl)carbamate
CID 175221442
3-[[4-(N-ethylanilino)phenyl]methylcarbamoylamino]propanoic acid
CID 122003904
1-benzyl-3-[4-(diethylamino)-2-methylphenyl]urea chloride
CID 108871335
N-[[4-(diethylamino)phenyl]methyl]-2-phenylacetamide
CID 99839692
1-[4-(diethylamino)phenyl]-3-[(4-methylphenyl)methyl]urea
CID 108899132
1-benzyl-3-[[3-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 4153003
1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 3610628
1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 4520869

Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl]-3-[(4-phenylphenyl)methyl]urea?
The IUPAC name of 1-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl]-3-[(4-phenylphenyl)methyl]urea (CID 175210329) is 1-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl]-3-[(4-phenylphenyl)methyl]urea.
What is the SMILES notation for 1-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl]-3-[(4-phenylphenyl)methyl]urea?
The canonical SMILES for 1-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl]-3-[(4-phenylphenyl)methyl]urea is CCN(CC)c1ccc2c(c1)OC(=O)C(CCNC(=O)NCc1ccc(-c3ccccc3)cc1)C2C.
What is the InChIKey of 1-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl]-3-[(4-phenylphenyl)methyl]urea?
The InChIKey is KMDFBQUHAGJPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-4-33(5-2)25-15-16-26-21(3)27(29(34)36-28(26)19-25)17-18-31-30(35)32-20-22-11-13-24(14-12-22)23-9-7-6-8-10-23/h6-16,19,21,27H,4-5,17-18,20H2,1-3H3,(H2,31,32,35).
What are the key properties of 1-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl]-3-[(4-phenylphenyl)methyl]urea?
1-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl]-3-[(4-phenylphenyl)methyl]urea has a molecular weight of 485.63 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl]-3-[(4-phenylphenyl)methyl]urea is sourced from PubChem (CID 175210329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).