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

C26H32N4O4 — CID 145166094

IUPAC1-(4-cyanophenyl)-3-[2-[ethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]urea
SMILESCCN(c1ccc(C(CC=O)COC)cc1NC(=O)Nc1ccc(C#N)cc1)C1CCOCC1
InChIInChI=1S/C26H32N4O4/c1-3-30(23-11-14-34-15-12-23)25-9-6-20(21(10-13-31)18-33-2)16-24(25)29-26(32)28-22-7-4-19(17-27)5-8-22/h4-9,13,16,21,23H,3,10-12,14-15,18H2,1-2H3,(H2,28,29,32)
InChIKeyGLXNPOVUCIFRRQ-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.53
Rot. Bonds10

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

1-(4-cyanophenyl)-3-[2-[ethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]urea (PubChem CID 145166094) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[2-[ethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[2-[ethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]urea
PubChem CID145166094
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name1-(4-cyanophenyl)-3-[2-[ethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]urea
SMILESCCN(c1ccc(C(CC=O)COC)cc1NC(=O)Nc1ccc(C#N)cc1)C1CCOCC1
InChIInChI=1S/C26H32N4O4/c1-3-30(23-11-14-34-15-12-23)25-9-6-20(21(10-13-31)18-33-2)16-24(25)29-26(32)28-22-7-4-19(17-27)5-8-22/h4-9,13,16,21,23H,3,10-12,14-15,18H2,1-2H3,(H2,28,29,32)
InChIKeyGLXNPOVUCIFRRQ-UHFFFAOYSA-N
XLogP4.53
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-cyanophenyl)-3-[2-[ethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)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
3-[3-(4-cyano-2-methylanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122587203
1-(4-chloro-2-fluorophenyl)-3-[5-(1-methoxy-4-oxobutan-2-yl)-2-[methyl(oxan-4-yl)amino]phenyl]urea
CID 145165950
(3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122589826
3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586897
(3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122587645
3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid
CID 122586670
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid
CID 122586619
4-methoxy-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid
CID 122586454
(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586072
(3S)-3-[3-[4-cyano-3-(2,2,2-trifluoroethoxy)anilino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122587356
(3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122586638

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[2-[ethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[2-[ethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]urea (CID 145166094) is 1-(4-cyanophenyl)-3-[2-[ethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[2-[ethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[2-[ethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]urea is CCN(c1ccc(C(CC=O)COC)cc1NC(=O)Nc1ccc(C#N)cc1)C1CCOCC1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[2-[ethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]urea?
The InChIKey is GLXNPOVUCIFRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-3-30(23-11-14-34-15-12-23)25-9-6-20(21(10-13-31)18-33-2)16-24(25)29-26(32)28-22-7-4-19(17-27)5-8-22/h4-9,13,16,21,23H,3,10-12,14-15,18H2,1-2H3,(H2,28,29,32).
What are the key properties of 1-(4-cyanophenyl)-3-[2-[ethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]urea?
1-(4-cyanophenyl)-3-[2-[ethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]urea has a molecular weight of 464.57 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[2-[ethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]urea is sourced from PubChem (CID 145166094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).