1-(2-cyanoethyl)-3-(4,4-dimethylpent-2-ynyl)urea

C11H17N3O — CID 58790343

IUPAC1-(2-cyanoethyl)-3-(4,4-dimethylpent-2-ynyl)urea
SMILESCC(C)(C)C#CCNC(=O)NCCC#N
InChIInChI=1S/C11H17N3O/c1-11(2,3)6-4-8-13-10(15)14-9-5-7-12/h5,8-9H2,1-3H3,(H2,13,14,15)
InChIKeyAXSBDOQIDCJMMG-UHFFFAOYSA-N
MW207.28 g/mol
LogP1.25
Rot. Bonds3

About 1-(2-cyanoethyl)-3-(4,4-dimethylpent-2-ynyl)urea

1-(2-cyanoethyl)-3-(4,4-dimethylpent-2-ynyl)urea (PubChem CID 58790343) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-(4,4-dimethylpent-2-ynyl)urea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-(4,4-dimethylpent-2-ynyl)urea
PubChem CID58790343
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name1-(2-cyanoethyl)-3-(4,4-dimethylpent-2-ynyl)urea
SMILESCC(C)(C)C#CCNC(=O)NCCC#N
InChIInChI=1S/C11H17N3O/c1-11(2,3)6-4-8-13-10(15)14-9-5-7-12/h5,8-9H2,1-3H3,(H2,13,14,15)
InChIKeyAXSBDOQIDCJMMG-UHFFFAOYSA-N
XLogP1.25
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-cyanoethyl)-3-ethylurea
CID 60971056
1-(2-cyanoethyl)-3-methoxyurea
CID 130650869
1-acetamido-3-(2-cyanoethyl)urea
CID 130643239
1-(2-cyanoethyl)-3-propan-2-ylurea
CID 60971212
1-(4,4-dimethylpent-2-ynyl)-3-phenylurea
CID 58790058
2-amino-N-(2-cyanoethyl)-4-methylpentanamide
CID 43364126
(2S)-N-(2-cyanoethyl)-2-(methylamino)propanamide
CID 94522697
5-(2-cyanoethylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62933016
N-(7,7-dimethyloct-5-ynyl)-2-methylpropanamide
CID 176777066
N-(2-cyanoethyl)-2-ethylhexanamide
CID 62666386
N-(2-cyanoethyl)butanamide
CID 14899794
1-[2-(2-bromophenyl)ethyl]-3-(2-cyanoethyl)urea
CID 108900661

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-(4,4-dimethylpent-2-ynyl)urea?
The IUPAC name of 1-(2-cyanoethyl)-3-(4,4-dimethylpent-2-ynyl)urea (CID 58790343) is 1-(2-cyanoethyl)-3-(4,4-dimethylpent-2-ynyl)urea.
What is the SMILES notation for 1-(2-cyanoethyl)-3-(4,4-dimethylpent-2-ynyl)urea?
The canonical SMILES for 1-(2-cyanoethyl)-3-(4,4-dimethylpent-2-ynyl)urea is CC(C)(C)C#CCNC(=O)NCCC#N.
What is the InChIKey of 1-(2-cyanoethyl)-3-(4,4-dimethylpent-2-ynyl)urea?
The InChIKey is AXSBDOQIDCJMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-11(2,3)6-4-8-13-10(15)14-9-5-7-12/h5,8-9H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-(2-cyanoethyl)-3-(4,4-dimethylpent-2-ynyl)urea?
1-(2-cyanoethyl)-3-(4,4-dimethylpent-2-ynyl)urea has a molecular weight of 207.28 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-(4,4-dimethylpent-2-ynyl)urea is sourced from PubChem (CID 58790343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).