3-[2-(4-cyano-3-methylanilino)ethyl]-1,1-dimethylurea

C13H18N4O — CID 83111545

IUPAC3-[2-(4-cyano-3-methylanilino)ethyl]-1,1-dimethylurea
SMILESCc1cc(NCCNC(=O)N(C)C)ccc1C#N
InChIInChI=1S/C13H18N4O/c1-10-8-12(5-4-11(10)9-14)15-6-7-16-13(18)17(2)3/h4-5,8,15H,6-7H2,1-3H3,(H,16,18)
InChIKeyCXBRBNCAJWVKMW-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.55
Rot. Bonds4

About 3-[2-(4-cyano-3-methylanilino)ethyl]-1,1-dimethylurea

3-[2-(4-cyano-3-methylanilino)ethyl]-1,1-dimethylurea (PubChem CID 83111545) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[2-(4-cyano-3-methylanilino)ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-(4-cyano-3-methylanilino)ethyl]-1,1-dimethylurea
PubChem CID83111545
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name3-[2-(4-cyano-3-methylanilino)ethyl]-1,1-dimethylurea
SMILESCc1cc(NCCNC(=O)N(C)C)ccc1C#N
InChIInChI=1S/C13H18N4O/c1-10-8-12(5-4-11(10)9-14)15-6-7-16-13(18)17(2)3/h4-5,8,15H,6-7H2,1-3H3,(H,16,18)
InChIKeyCXBRBNCAJWVKMW-UHFFFAOYSA-N
XLogP1.55
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(dimethylcarbamoylamino)ethylamino]-2-methylbenzoic acid
CID 113400031
3-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 107533953
6-(4-cyano-3-methylanilino)-4,4-dimethylhexanoic acid
CID 81274513
3-(2-anilinoethyl)-1,1-dimethylurea
CID 142040993
4-[(2-amino-2-methylpropyl)amino]-2-methylbenzonitrile
CID 115303800
2-methyl-4-(2-phenylethylamino)benzonitrile
CID 81273543
3-[2-(3-acetyl-4-aminoanilino)ethyl]-1,1-dimethylurea
CID 104613081
3-[2-(3-amino-4-nitroanilino)ethyl]-1,1-dimethylurea
CID 106749520
2-(3-amino-4-cyanoanilino)ethylurea
CID 83116890
2-methyl-4-(2-propan-2-yloxyethylamino)benzonitrile
CID 104761629
4-(4-methoxybutylamino)-2-methylbenzonitrile
CID 81273563
3-[(4-cyano-3-fluorophenyl)methyl]-1,1-dimethylurea
CID 126793743

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyano-3-methylanilino)ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-(4-cyano-3-methylanilino)ethyl]-1,1-dimethylurea (CID 83111545) is 3-[2-(4-cyano-3-methylanilino)ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-(4-cyano-3-methylanilino)ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-(4-cyano-3-methylanilino)ethyl]-1,1-dimethylurea is Cc1cc(NCCNC(=O)N(C)C)ccc1C#N.
What is the InChIKey of 3-[2-(4-cyano-3-methylanilino)ethyl]-1,1-dimethylurea?
The InChIKey is CXBRBNCAJWVKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-10-8-12(5-4-11(10)9-14)15-6-7-16-13(18)17(2)3/h4-5,8,15H,6-7H2,1-3H3,(H,16,18).
What are the key properties of 3-[2-(4-cyano-3-methylanilino)ethyl]-1,1-dimethylurea?
3-[2-(4-cyano-3-methylanilino)ethyl]-1,1-dimethylurea has a molecular weight of 246.31 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyano-3-methylanilino)ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83111545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).