1-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

C27H37N3O4 — CID 2900241

IUPAC1-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)Nc2cc(OCC)c(N3CCOCC3)cc2OCC)c1
InChIInChI=1S/C27H37N3O4/c1-7-33-24-18-23(30-12-14-32-15-13-30)25(34-8-2)17-22(24)28-26(31)29-27(5,6)21-11-9-10-20(16-21)19(3)4/h9-11,16-18H,3,7-8,12-15H2,1-2,4-6H3,(H2,28,29,31)
InChIKeyADQNHJPUGAJHLB-UHFFFAOYSA-N
MW467.61 g/mol
LogP5.41
Rot. Bonds9

About 1-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

1-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (PubChem CID 2900241) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is 1-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.

Molecular Properties

Compound Name1-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
PubChem CID2900241
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Name1-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)Nc2cc(OCC)c(N3CCOCC3)cc2OCC)c1
InChIInChI=1S/C27H37N3O4/c1-7-33-24-18-23(30-12-14-32-15-13-30)25(34-8-2)17-22(24)28-26(31)29-27(5,6)21-11-9-10-20(16-21)19(3)4/h9-11,16-18H,3,7-8,12-15H2,1-2,4-6H3,(H2,28,29,31)
InChIKeyADQNHJPUGAJHLB-UHFFFAOYSA-N
XLogP5.41
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-(difluoromethoxy)benzamide
CID 22830164
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3-fluorophenyl)acetamide
CID 8023801
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-fluorobenzamide
CID 2439401
1-(2,5-dimethoxyphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 1371293
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)naphthalene-1-carboxamide
CID 9079458
4-acetyl-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)benzenesulfonamide
CID 3667102
N-[1-(2,5-diethoxy-4-morpholin-4-ylanilino)-3-methyl-1-oxopentan-2-yl]benzamide
CID 55345333
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-methylsulfanylacetamide
CID 9079407
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-phenoxypropanamide
CID 3450203
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-phenylpropanamide
CID 18209443
3,4-dichloro-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)benzamide
CID 4853152
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 26689447

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The IUPAC name of 1-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (CID 2900241) is 1-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.
What is the SMILES notation for 1-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The canonical SMILES for 1-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cc(OCC)c(N3CCOCC3)cc2OCC)c1.
What is the InChIKey of 1-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The InChIKey is ADQNHJPUGAJHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-7-33-24-18-23(30-12-14-32-15-13-30)25(34-8-2)17-22(24)28-26(31)29-27(5,6)21-11-9-10-20(16-21)19(3)4/h9-11,16-18H,3,7-8,12-15H2,1-2,4-6H3,(H2,28,29,31).
What are the key properties of 1-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
1-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea has a molecular weight of 467.61 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is sourced from PubChem (CID 2900241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).