1-(4-imidazol-1-ylbutyl)-3-methylurea

C9H16N4O — CID 115589253

IUPAC1-(4-imidazol-1-ylbutyl)-3-methylurea
SMILESCNC(=O)NCCCCn1ccnc1
InChIInChI=1S/C9H16N4O/c1-10-9(14)12-4-2-3-6-13-7-5-11-8-13/h5,7-8H,2-4,6H2,1H3,(H2,10,12,14)
InChIKeyKLKQPSGBYDHASM-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.59
Rot. Bonds5

About 1-(4-imidazol-1-ylbutyl)-3-methylurea

1-(4-imidazol-1-ylbutyl)-3-methylurea (PubChem CID 115589253) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-(4-imidazol-1-ylbutyl)-3-methylurea.

Molecular Properties

Compound Name1-(4-imidazol-1-ylbutyl)-3-methylurea
PubChem CID115589253
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name1-(4-imidazol-1-ylbutyl)-3-methylurea
SMILESCNC(=O)NCCCCn1ccnc1
InChIInChI=1S/C9H16N4O/c1-10-9(14)12-4-2-3-6-13-7-5-11-8-13/h5,7-8H,2-4,6H2,1H3,(H2,10,12,14)
InChIKeyKLKQPSGBYDHASM-UHFFFAOYSA-N
XLogP0.59
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.59
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

1-(2-imidazol-1-ylethyl)-3-methylurea
CID 58988197
N-(4-imidazol-1-ylbutyl)-2-methyl-3-(methylamino)propanamide
CID 79201805
4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid
CID 61184653
2-bromo-N-(4-imidazol-1-ylbutyl)propanamide
CID 107905070
2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride
CID 146083026
N-(4-imidazol-1-ylbutyl)but-2-enamide
CID 78968417
3-imidazol-1-ylpropylurea
CID 22179621
2-(4-imidazol-1-ylbutylcarbamoylamino)-2-methylbutanoic acid
CID 79800984
N-butyl-N'-(3-imidazol-1-ylpropyl)oxamide
CID 565508
N-(5-imidazol-1-ylpentyl)-3-methylbutanamide
CID 110442138
propan-2-yl N-(4-imidazol-1-ylbutyl)carbamate
CID 116655262
6-(2-imidazol-1-ylethylcarbamoylamino)hexanoic acid
CID 61461843

Frequently Asked Questions

What is the IUPAC name of 1-(4-imidazol-1-ylbutyl)-3-methylurea?
The IUPAC name of 1-(4-imidazol-1-ylbutyl)-3-methylurea (CID 115589253) is 1-(4-imidazol-1-ylbutyl)-3-methylurea.
What is the SMILES notation for 1-(4-imidazol-1-ylbutyl)-3-methylurea?
The canonical SMILES for 1-(4-imidazol-1-ylbutyl)-3-methylurea is CNC(=O)NCCCCn1ccnc1.
What is the InChIKey of 1-(4-imidazol-1-ylbutyl)-3-methylurea?
The InChIKey is KLKQPSGBYDHASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-10-9(14)12-4-2-3-6-13-7-5-11-8-13/h5,7-8H,2-4,6H2,1H3,(H2,10,12,14).
What are the key properties of 1-(4-imidazol-1-ylbutyl)-3-methylurea?
1-(4-imidazol-1-ylbutyl)-3-methylurea has a molecular weight of 196.25 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-imidazol-1-ylbutyl)-3-methylurea is sourced from PubChem (CID 115589253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).