1-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-3-phenylurea

C28H29N3O5 — CID 54348483

IUPAC1-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-3-phenylurea
SMILESCOc1ccc(C(=CC(=O)N2CCOCC2)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1OC
InChIInChI=1S/C28H29N3O5/c1-34-25-13-10-21(18-26(25)35-2)24(19-27(32)31-14-16-36-17-15-31)20-8-11-23(12-9-20)30-28(33)29-22-6-4-3-5-7-22/h3-13,18-19H,14-17H2,1-2H3,(H2,29,30,33)
InChIKeyUDZGYMGYRFYYLU-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.64
Rot. Bonds7

About 1-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-3-phenylurea

1-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-3-phenylurea (PubChem CID 54348483) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is 1-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-3-phenylurea
PubChem CID54348483
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name1-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-3-phenylurea
SMILESCOc1ccc(C(=CC(=O)N2CCOCC2)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1OC
InChIInChI=1S/C28H29N3O5/c1-34-25-13-10-21(18-26(25)35-2)24(19-27(32)31-14-16-36-17-15-31)20-8-11-23(12-9-20)30-28(33)29-22-6-4-3-5-7-22/h3-13,18-19H,14-17H2,1-2H3,(H2,29,30,33)
InChIKeyUDZGYMGYRFYYLU-UHFFFAOYSA-N
XLogP4.64
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-chlorobenzoyl chloride;4-chloro-N-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]benzamide
CID 157201868
3-[6-(2-chlorophenoxy)-3-pyridinyl]-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 54229760
(E)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-yl-3-[4-(4-propyl-1,3-dioxolan-2-yl)phenyl]prop-2-en-1-one
CID 172747303
(3,4-dimethoxyphenyl)-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 4600615
3-(4-methoxy-3-methylphenyl)-1-morpholin-4-yl-3-phenylprop-2-ene-1-thione
CID 86742248
2-(2-methoxyphenoxy)-N-[4-(morpholine-4-carbonyl)phenyl]propanamide
CID 17194742
[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] benzoate
CID 1102766
(E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one;methyl (E)-2-[2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyphenyl]-3-methoxyprop-2-enoate
CID 11621926
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7261645
3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-ylprop-2-en-1-one
CID 69169085
3,4-dimethoxy-N-[4-(2-morpholin-4-ylethylamino)phenyl]benzamide
CID 112981431
3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 2363825

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-3-phenylurea (CID 54348483) is 1-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-3-phenylurea is COc1ccc(C(=CC(=O)N2CCOCC2)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1OC.
What is the InChIKey of 1-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-3-phenylurea?
The InChIKey is UDZGYMGYRFYYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-34-25-13-10-21(18-26(25)35-2)24(19-27(32)31-14-16-36-17-15-31)20-8-11-23(12-9-20)30-28(33)29-22-6-4-3-5-7-22/h3-13,18-19H,14-17H2,1-2H3,(H2,29,30,33).
What are the key properties of 1-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-3-phenylurea?
1-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-3-phenylurea has a molecular weight of 487.56 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-3-phenylurea is sourced from PubChem (CID 54348483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).