1-[2-[cyclopropylmethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea

C28H37N3O4 — CID 145165959

IUPAC1-[2-[cyclopropylmethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea
SMILESCOCC(CC=O)c1ccc(N(CC2CC2)C2CCOCC2)c(NC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C28H37N3O4/c1-20-3-8-24(9-4-20)29-28(33)30-26-17-22(23(11-14-32)19-34-2)7-10-27(26)31(18-21-5-6-21)25-12-15-35-16-13-25/h3-4,7-10,14,17,21,23,25H,5-6,11-13,15-16,18-19H2,1-2H3,(H2,29,30,33)
InChIKeyYQFHFEQIDSUGER-UHFFFAOYSA-N
MW479.62 g/mol
LogP5.35
Rot. Bonds11

About 1-[2-[cyclopropylmethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea

1-[2-[cyclopropylmethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea (PubChem CID 145165959) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is 1-[2-[cyclopropylmethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-[cyclopropylmethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea
PubChem CID145165959
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name1-[2-[cyclopropylmethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea
SMILESCOCC(CC=O)c1ccc(N(CC2CC2)C2CCOCC2)c(NC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C28H37N3O4/c1-20-3-8-24(9-4-20)29-28(33)30-26-17-22(23(11-14-32)19-34-2)7-10-27(26)31(18-21-5-6-21)25-12-15-35-16-13-25/h3-4,7-10,14,17,21,23,25H,5-6,11-13,15-16,18-19H2,1-2H3,(H2,29,30,33)
InChIKeyYQFHFEQIDSUGER-UHFFFAOYSA-N
XLogP5.35
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-[cyclopropylmethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)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-cyanophenyl)-3-[2-[ethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]urea
CID 145166094
1-(4-chloro-2-fluorophenyl)-3-[5-(1-methoxy-4-oxobutan-2-yl)-2-[methyl(oxan-4-yl)amino]phenyl]urea
CID 145165950
3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid
CID 122586670
3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586897
(3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122587044
4-methoxy-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid
CID 122586454
(3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122587645
(3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122589826
methyl 2-[4-[4-[ethyl(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxan-4-yl]acetate
CID 122586951
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid
CID 122586619
3-[4-[2-methoxyethyl(oxan-4-yl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122588133
3-[4-[ethyl(oxan-3-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122586599

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropylmethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[2-[cyclopropylmethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea (CID 145165959) is 1-[2-[cyclopropylmethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[2-[cyclopropylmethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[2-[cyclopropylmethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea is COCC(CC=O)c1ccc(N(CC2CC2)C2CCOCC2)c(NC(=O)Nc2ccc(C)cc2)c1.
What is the InChIKey of 1-[2-[cyclopropylmethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea?
The InChIKey is YQFHFEQIDSUGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-20-3-8-24(9-4-20)29-28(33)30-26-17-22(23(11-14-32)19-34-2)7-10-27(26)31(18-21-5-6-21)25-12-15-35-16-13-25/h3-4,7-10,14,17,21,23,25H,5-6,11-13,15-16,18-19H2,1-2H3,(H2,29,30,33).
What are the key properties of 1-[2-[cyclopropylmethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea?
1-[2-[cyclopropylmethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea has a molecular weight of 479.62 g/mol, XLogP of 5.35, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropylmethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 145165959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).