1-(4-chloro-2-fluorophenyl)-3-[5-(1-methoxy-4-oxobutan-2-yl)-2-[methyl(oxan-4-yl)amino]phenyl]urea

C24H29ClFN3O4 — CID 145165950

IUPAC1-(4-chloro-2-fluorophenyl)-3-[5-(1-methoxy-4-oxobutan-2-yl)-2-[methyl(oxan-4-yl)amino]phenyl]urea
SMILESCOCC(CC=O)c1ccc(N(C)C2CCOCC2)c(NC(=O)Nc2ccc(Cl)cc2F)c1
InChIInChI=1S/C24H29ClFN3O4/c1-29(19-8-11-33-12-9-19)23-6-3-16(17(7-10-30)15-32-2)13-22(23)28-24(31)27-21-5-4-18(25)14-20(21)26/h3-6,10,13-14,17,19H,7-9,11-12,15H2,1-2H3,(H2,27,28,31)
InChIKeyOTPXUWDJQAQBLQ-UHFFFAOYSA-N
MW477.96 g/mol
LogP5.06
Rot. Bonds9

About 1-(4-chloro-2-fluorophenyl)-3-[5-(1-methoxy-4-oxobutan-2-yl)-2-[methyl(oxan-4-yl)amino]phenyl]urea

1-(4-chloro-2-fluorophenyl)-3-[5-(1-methoxy-4-oxobutan-2-yl)-2-[methyl(oxan-4-yl)amino]phenyl]urea (PubChem CID 145165950) has the molecular formula C24H29ClFN3O4 and a molecular weight of 477.96 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[5-(1-methoxy-4-oxobutan-2-yl)-2-[methyl(oxan-4-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-[5-(1-methoxy-4-oxobutan-2-yl)-2-[methyl(oxan-4-yl)amino]phenyl]urea
PubChem CID145165950
Molecular FormulaC24H29ClFN3O4
Molecular Weight477.96 g/mol
Exact Mass477.18
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-[5-(1-methoxy-4-oxobutan-2-yl)-2-[methyl(oxan-4-yl)amino]phenyl]urea
SMILESCOCC(CC=O)c1ccc(N(C)C2CCOCC2)c(NC(=O)Nc2ccc(Cl)cc2F)c1
InChIInChI=1S/C24H29ClFN3O4/c1-29(19-8-11-33-12-9-19)23-6-3-16(17(7-10-30)15-32-2)13-22(23)28-24(31)27-21-5-4-18(25)14-20(21)26/h3-6,10,13-14,17,19H,7-9,11-12,15H2,1-2H3,(H2,27,28,31)
InChIKeyOTPXUWDJQAQBLQ-UHFFFAOYSA-N
XLogP5.06
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.96
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-chloro-2-fluorophenyl)-3-[5-(1-methoxy-4-oxobutan-2-yl)-2-[methyl(oxan-4-yl)amino]phenyl]urea with MolForge

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Related Compounds

1-[2-[cyclopropylmethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 145165959
methyl (3R)-3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
CID 140744524
1-(4-cyanophenyl)-3-[2-[ethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]urea
CID 145166094
(3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122587645
methyl 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
CID 122587535
3-[3-(4-chloroanilino)-4-[2-methoxyethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586351
4-methoxy-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid
CID 122586454
3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586897
(3S)-3-[3-[(5-chloropyrimidin-2-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586029
3-[4-[2-methoxyethyl(oxan-4-yl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122588133
1-[5-chloro-2-(dimethylamino)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea
CID 95773531
3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid
CID 122586670

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[5-(1-methoxy-4-oxobutan-2-yl)-2-[methyl(oxan-4-yl)amino]phenyl]urea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[5-(1-methoxy-4-oxobutan-2-yl)-2-[methyl(oxan-4-yl)amino]phenyl]urea (CID 145165950) is 1-(4-chloro-2-fluorophenyl)-3-[5-(1-methoxy-4-oxobutan-2-yl)-2-[methyl(oxan-4-yl)amino]phenyl]urea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[5-(1-methoxy-4-oxobutan-2-yl)-2-[methyl(oxan-4-yl)amino]phenyl]urea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[5-(1-methoxy-4-oxobutan-2-yl)-2-[methyl(oxan-4-yl)amino]phenyl]urea is COCC(CC=O)c1ccc(N(C)C2CCOCC2)c(NC(=O)Nc2ccc(Cl)cc2F)c1.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[5-(1-methoxy-4-oxobutan-2-yl)-2-[methyl(oxan-4-yl)amino]phenyl]urea?
The InChIKey is OTPXUWDJQAQBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3O4/c1-29(19-8-11-33-12-9-19)23-6-3-16(17(7-10-30)15-32-2)13-22(23)28-24(31)27-21-5-4-18(25)14-20(21)26/h3-6,10,13-14,17,19H,7-9,11-12,15H2,1-2H3,(H2,27,28,31).
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[5-(1-methoxy-4-oxobutan-2-yl)-2-[methyl(oxan-4-yl)amino]phenyl]urea?
1-(4-chloro-2-fluorophenyl)-3-[5-(1-methoxy-4-oxobutan-2-yl)-2-[methyl(oxan-4-yl)amino]phenyl]urea has a molecular weight of 477.96 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-[5-(1-methoxy-4-oxobutan-2-yl)-2-[methyl(oxan-4-yl)amino]phenyl]urea is sourced from PubChem (CID 145165950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).