3-imino-2-(4-methoxy-2-methylphenyl)butanenitrile;propylurea

C16H24N4O2 — CID 143055722

IUPAC3-imino-2-(4-methoxy-2-methylphenyl)butanenitrile;propylurea
SMILESCCCNC(N)=O.[H]/N=C(\C)C(C#N)c1ccc(OC)cc1C
InChIInChI=1S/C12H14N2O.C4H10N2O/c1-8-6-10(15-3)4-5-11(8)12(7-13)9(2)14;1-2-3-6-4(5)7/h4-6,12,14H,1-3H3;2-3H2,1H3,(H3,5,6,7)/b14-9+;
InChIKeyBKIUBTHVJWULLD-KYIGKLDSSA-N
MW304.39 g/mol
LogP2.72
Rot. Bonds5

About 3-imino-2-(4-methoxy-2-methylphenyl)butanenitrile;propylurea

3-imino-2-(4-methoxy-2-methylphenyl)butanenitrile;propylurea (PubChem CID 143055722) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-imino-2-(4-methoxy-2-methylphenyl)butanenitrile;propylurea.

Molecular Properties

Compound Name3-imino-2-(4-methoxy-2-methylphenyl)butanenitrile;propylurea
PubChem CID143055722
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name3-imino-2-(4-methoxy-2-methylphenyl)butanenitrile;propylurea
SMILESCCCNC(N)=O.[H]/N=C(\C)C(C#N)c1ccc(OC)cc1C
InChIInChI=1S/C12H14N2O.C4H10N2O/c1-8-6-10(15-3)4-5-11(8)12(7-13)9(2)14;1-2-3-6-4(5)7/h4-6,12,14H,1-3H3;2-3H2,1H3,(H3,5,6,7)/b14-9+;
InChIKeyBKIUBTHVJWULLD-KYIGKLDSSA-N
XLogP2.72
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-imino-2-(4-methoxy-2-methylphenyl)butanenitrile;propylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[1-cyano-1-(4-methoxy-2-methylphenyl)propan-2-ylidene]amino]urea
CID 91531695
(2S)-2-(4-ethoxy-2-methylphenyl)-3-oxobutanenitrile
CID 97359073
ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 11086625
ethyl 2-cyano-2-(6-methoxynaphthalen-2-yl)acetate
CID 135011770
ethyl (3S)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate
CID 171250977
ethyl 2-(2-hydroxy-4-methoxyphenyl)-2-(propylamino)acetate
CID 102362132
3-amino-2-(4-methoxy-2-methylphenyl)propanoic acid
CID 82612040
2-(2,4-dimethoxyphenyl)-3-oxobutanenitrile
CID 18406989
ethyl (3R)-3-amino-2-fluoro-3-(4-methoxy-2-methylphenyl)propanoate;hydrochloride
CID 171244245
2-(4-methoxy-2-methylphenyl)-3-oxopropanenitrile
CID 121221921
methyl (2R)-2-amino-2-(4-methoxy-2-methylphenyl)acetate;hydrochloride
CID 171233443
ethyl 2-cyano-2-[4-methoxy-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetate
CID 102357865

Frequently Asked Questions

What is the IUPAC name of 3-imino-2-(4-methoxy-2-methylphenyl)butanenitrile;propylurea?
The IUPAC name of 3-imino-2-(4-methoxy-2-methylphenyl)butanenitrile;propylurea (CID 143055722) is 3-imino-2-(4-methoxy-2-methylphenyl)butanenitrile;propylurea.
What is the SMILES notation for 3-imino-2-(4-methoxy-2-methylphenyl)butanenitrile;propylurea?
The canonical SMILES for 3-imino-2-(4-methoxy-2-methylphenyl)butanenitrile;propylurea is CCCNC(N)=O.[H]/N=C(\C)C(C#N)c1ccc(OC)cc1C.
What is the InChIKey of 3-imino-2-(4-methoxy-2-methylphenyl)butanenitrile;propylurea?
The InChIKey is BKIUBTHVJWULLD-KYIGKLDSSA-N. The full InChI is InChI=1S/C12H14N2O.C4H10N2O/c1-8-6-10(15-3)4-5-11(8)12(7-13)9(2)14;1-2-3-6-4(5)7/h4-6,12,14H,1-3H3;2-3H2,1H3,(H3,5,6,7)/b14-9+;.
What are the key properties of 3-imino-2-(4-methoxy-2-methylphenyl)butanenitrile;propylurea?
3-imino-2-(4-methoxy-2-methylphenyl)butanenitrile;propylurea has a molecular weight of 304.39 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2-(4-methoxy-2-methylphenyl)butanenitrile;propylurea is sourced from PubChem (CID 143055722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).