1-methyl-3-[[3-(propan-2-ylamino)phenyl]methyl]-1-prop-2-enylurea

C15H23N3O — CID 86817397

IUPAC1-methyl-3-[[3-(propan-2-ylamino)phenyl]methyl]-1-prop-2-enylurea
SMILESC=CCN(C)C(=O)NCc1cccc(NC(C)C)c1
InChIInChI=1S/C15H23N3O/c1-5-9-18(4)15(19)16-11-13-7-6-8-14(10-13)17-12(2)3/h5-8,10,12,17H,1,9,11H2,2-4H3,(H,16,19)
InChIKeyVSAAHFKHDMUAKI-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.83
Rot. Bonds6

About 1-methyl-3-[[3-(propan-2-ylamino)phenyl]methyl]-1-prop-2-enylurea

1-methyl-3-[[3-(propan-2-ylamino)phenyl]methyl]-1-prop-2-enylurea (PubChem CID 86817397) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-methyl-3-[[3-(propan-2-ylamino)phenyl]methyl]-1-prop-2-enylurea.

Molecular Properties

Compound Name1-methyl-3-[[3-(propan-2-ylamino)phenyl]methyl]-1-prop-2-enylurea
PubChem CID86817397
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name1-methyl-3-[[3-(propan-2-ylamino)phenyl]methyl]-1-prop-2-enylurea
SMILESC=CCN(C)C(=O)NCc1cccc(NC(C)C)c1
InChIInChI=1S/C15H23N3O/c1-5-9-18(4)15(19)16-11-13-7-6-8-14(10-13)17-12(2)3/h5-8,10,12,17H,1,9,11H2,2-4H3,(H,16,19)
InChIKeyVSAAHFKHDMUAKI-UHFFFAOYSA-N
XLogP2.83
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-methyl-N-[[3-(propan-2-ylamino)phenyl]methyl]propanamide
CID 100630589
2-[3-(dimethylcarbamoylamino)phenyl]-N-methyl-N-prop-2-enylacetamide
CID 54255659
tert-butyl N-methyl-N-[[3-(propan-2-ylamino)phenyl]methyl]carbamate
CID 103892836
N-(4-fluorophenyl)-4-[[[methyl(prop-2-enyl)carbamoyl]amino]methyl]benzamide
CID 91650026
1-methyl-3-[2-(3-nitrophenyl)ethyl]-1-prop-2-enylurea
CID 91649765
1-(2-hydroxyethyl)-3-[(3-methylphenyl)methyl]-1-prop-2-enylurea
CID 111424149
N-[3-[[[1-(4-fluorophenyl)ethyl-methylcarbamoyl]amino]methyl]phenyl]acetamide
CID 56814248
N-methyl-N-[[3-(3-methylbutan-2-ylamino)phenyl]methyl]acetamide
CID 43724408
2-methyl-3-[methyl-[(3-methylphenyl)methylcarbamoyl]amino]propanoic acid
CID 55007666
3-[methyl-[(3-propan-2-ylphenyl)methylcarbamoyl]amino]propanoic acid
CID 122010578
N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 109497163
2-methyl-6-[[3-(propan-2-ylamino)phenyl]methylcarbamoyl]pyridine-3-carboxylic acid
CID 154844292

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[3-(propan-2-ylamino)phenyl]methyl]-1-prop-2-enylurea?
The IUPAC name of 1-methyl-3-[[3-(propan-2-ylamino)phenyl]methyl]-1-prop-2-enylurea (CID 86817397) is 1-methyl-3-[[3-(propan-2-ylamino)phenyl]methyl]-1-prop-2-enylurea.
What is the SMILES notation for 1-methyl-3-[[3-(propan-2-ylamino)phenyl]methyl]-1-prop-2-enylurea?
The canonical SMILES for 1-methyl-3-[[3-(propan-2-ylamino)phenyl]methyl]-1-prop-2-enylurea is C=CCN(C)C(=O)NCc1cccc(NC(C)C)c1.
What is the InChIKey of 1-methyl-3-[[3-(propan-2-ylamino)phenyl]methyl]-1-prop-2-enylurea?
The InChIKey is VSAAHFKHDMUAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-5-9-18(4)15(19)16-11-13-7-6-8-14(10-13)17-12(2)3/h5-8,10,12,17H,1,9,11H2,2-4H3,(H,16,19).
What are the key properties of 1-methyl-3-[[3-(propan-2-ylamino)phenyl]methyl]-1-prop-2-enylurea?
1-methyl-3-[[3-(propan-2-ylamino)phenyl]methyl]-1-prop-2-enylurea has a molecular weight of 261.37 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[3-(propan-2-ylamino)phenyl]methyl]-1-prop-2-enylurea is sourced from PubChem (CID 86817397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).