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

C10H20N4O — CID 83121561

IUPAC3-[2-(4-cyanobutylamino)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNCCCCC#N
InChIInChI=1S/C10H20N4O/c1-14(2)10(15)13-9-8-12-7-5-3-4-6-11/h12H,3-5,7-9H2,1-2H3,(H,13,15)
InChIKeySAQAKAHTJKPHGW-UHFFFAOYSA-N
MW212.30 g/mol
LogP0.54
Rot. Bonds7

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

3-[2-(4-cyanobutylamino)ethyl]-1,1-dimethylurea (PubChem CID 83121561) has the molecular formula C10H20N4O and a molecular weight of 212.30 g/mol. Its IUPAC name is 3-[2-(4-cyanobutylamino)ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-(4-cyanobutylamino)ethyl]-1,1-dimethylurea
PubChem CID83121561
Molecular FormulaC10H20N4O
Molecular Weight212.30 g/mol
Exact Mass212.16
IUPAC Name3-[2-(4-cyanobutylamino)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNCCCCC#N
InChIInChI=1S/C10H20N4O/c1-14(2)10(15)13-9-8-12-7-5-3-4-6-11/h12H,3-5,7-9H2,1-2H3,(H,13,15)
InChIKeySAQAKAHTJKPHGW-UHFFFAOYSA-N
XLogP0.54
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 50.54
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

3-[2-(dodecylamino)ethyl]-1,1-dimethylurea
CID 83113481
3-[2-[(4-cyano-4-methylpentyl)amino]ethyl]-1,1-dimethylurea
CID 83121552
N,N-dimethylacetamide;hexanedinitrile
CID 163600575
ethyl 6-[2-(dimethylcarbamoylamino)ethylamino]hexanoate
CID 83120346
N-[2-(dimethylcarbamoylamino)ethyl]-2-methylpropanamide
CID 108575110
3-[2-[[(2S)-2,3-dihydroxypropyl]amino]ethyl]-1,1-dimethylurea
CID 83120613
3-(5-hydroxypentyl)-1,1-dimethylurea
CID 107302711
1-cyano-N-[2-(dimethylcarbamoylamino)ethyl]cyclobutane-1-carboxamide
CID 83109882
2-bromo-N-(4-cyanobutyl)propanamide
CID 107905319
5-cyanopentylcarbamic acid;hydrochloride
CID 88781011
5-(2-methylsulfanylethylamino)pentanenitrile
CID 60695440
7-[[2-cyanoethyl(methyl)carbamoyl]amino]heptanoic acid
CID 61183836

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyanobutylamino)ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-(4-cyanobutylamino)ethyl]-1,1-dimethylurea (CID 83121561) is 3-[2-(4-cyanobutylamino)ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-(4-cyanobutylamino)ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-(4-cyanobutylamino)ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNCCCCC#N.
What is the InChIKey of 3-[2-(4-cyanobutylamino)ethyl]-1,1-dimethylurea?
The InChIKey is SAQAKAHTJKPHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O/c1-14(2)10(15)13-9-8-12-7-5-3-4-6-11/h12H,3-5,7-9H2,1-2H3,(H,13,15).
What are the key properties of 3-[2-(4-cyanobutylamino)ethyl]-1,1-dimethylurea?
3-[2-(4-cyanobutylamino)ethyl]-1,1-dimethylurea has a molecular weight of 212.30 g/mol, XLogP of 0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyanobutylamino)ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83121561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).