1-[(Z)-4-aminobut-2-enyl]-3-(4-methoxyphenyl)-1-methylurea

C13H19N3O2 — CID 142437144

IUPAC1-[(Z)-4-aminobut-2-enyl]-3-(4-methoxyphenyl)-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)C/C=C\CN)cc1
InChIInChI=1S/C13H19N3O2/c1-16(10-4-3-9-14)13(17)15-11-5-7-12(18-2)8-6-11/h3-8H,9-10,14H2,1-2H3,(H,15,17)/b4-3-
InChIKeyODOKZZNKNQVBKX-ARJAWSKDSA-N
MW249.31 g/mol
LogP1.67
Rot. Bonds5

About 1-[(Z)-4-aminobut-2-enyl]-3-(4-methoxyphenyl)-1-methylurea

1-[(Z)-4-aminobut-2-enyl]-3-(4-methoxyphenyl)-1-methylurea (PubChem CID 142437144) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[(Z)-4-aminobut-2-enyl]-3-(4-methoxyphenyl)-1-methylurea.

Molecular Properties

Compound Name1-[(Z)-4-aminobut-2-enyl]-3-(4-methoxyphenyl)-1-methylurea
PubChem CID142437144
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-[(Z)-4-aminobut-2-enyl]-3-(4-methoxyphenyl)-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)C/C=C\CN)cc1
InChIInChI=1S/C13H19N3O2/c1-16(10-4-3-9-14)13(17)15-11-5-7-12(18-2)8-6-11/h3-8H,9-10,14H2,1-2H3,(H,15,17)/b4-3-
InChIKeyODOKZZNKNQVBKX-ARJAWSKDSA-N
XLogP1.67
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-3-methoxypropyl)-3-(4-methoxyphenyl)-1-methylurea
CID 63765403
3-(4-aminophenyl)-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 61418141
1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-methoxyphenyl)-1-methylurea
CID 54991623
1-[(2R)-2-cyanopropyl]-3-(4-methoxyphenyl)-1-methylurea
CID 51957413
1-(2-aminoethyl)-3-(4-methoxyphenyl)-1-propan-2-ylurea
CID 55151509
1-(3-aminopropyl)-1-cyclopropyl-3-(4-methoxyphenyl)urea
CID 43319501
3-(4-methoxyphenyl)-1,1-dipropylurea
CID 3574765
3-(4-methoxyphenyl)-1-methyl-1-(piperidin-2-ylmethyl)urea
CID 106629798
1-[(2,4-dimethylphenyl)methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 46577510
1-[(2,4-difluorophenyl)methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 32528960
2-[(4-methoxyphenyl)carbamoyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 51226266
1,3-bis(4-methoxyphenyl)urea
CID 139045428

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-aminobut-2-enyl]-3-(4-methoxyphenyl)-1-methylurea?
The IUPAC name of 1-[(Z)-4-aminobut-2-enyl]-3-(4-methoxyphenyl)-1-methylurea (CID 142437144) is 1-[(Z)-4-aminobut-2-enyl]-3-(4-methoxyphenyl)-1-methylurea.
What is the SMILES notation for 1-[(Z)-4-aminobut-2-enyl]-3-(4-methoxyphenyl)-1-methylurea?
The canonical SMILES for 1-[(Z)-4-aminobut-2-enyl]-3-(4-methoxyphenyl)-1-methylurea is COc1ccc(NC(=O)N(C)C/C=C\CN)cc1.
What is the InChIKey of 1-[(Z)-4-aminobut-2-enyl]-3-(4-methoxyphenyl)-1-methylurea?
The InChIKey is ODOKZZNKNQVBKX-ARJAWSKDSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-16(10-4-3-9-14)13(17)15-11-5-7-12(18-2)8-6-11/h3-8H,9-10,14H2,1-2H3,(H,15,17)/b4-3-.
What are the key properties of 1-[(Z)-4-aminobut-2-enyl]-3-(4-methoxyphenyl)-1-methylurea?
1-[(Z)-4-aminobut-2-enyl]-3-(4-methoxyphenyl)-1-methylurea has a molecular weight of 249.31 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-aminobut-2-enyl]-3-(4-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 142437144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).