4-(1H-imidazol-2-ylmethylamino)butylcarbamic acid

C9H16N4O2 — CID 23079160

IUPAC4-(1H-imidazol-2-ylmethylamino)butylcarbamic acid
SMILESO=C(O)NCCCCNCc1ncc[nH]1
InChIInChI=1S/C9H16N4O2/c14-9(15)13-4-2-1-3-10-7-8-11-5-6-12-8/h5-6,10,13H,1-4,7H2,(H,11,12)(H,14,15)
InChIKeyNEACUITWBNXJQI-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.55
Rot. Bonds7

About 4-(1H-imidazol-2-ylmethylamino)butylcarbamic acid

4-(1H-imidazol-2-ylmethylamino)butylcarbamic acid (PubChem CID 23079160) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 4-(1H-imidazol-2-ylmethylamino)butylcarbamic acid.

Molecular Properties

Compound Name4-(1H-imidazol-2-ylmethylamino)butylcarbamic acid
PubChem CID23079160
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name4-(1H-imidazol-2-ylmethylamino)butylcarbamic acid
SMILESO=C(O)NCCCCNCc1ncc[nH]1
InChIInChI=1S/C9H16N4O2/c14-9(15)13-4-2-1-3-10-7-8-11-5-6-12-8/h5-6,10,13H,1-4,7H2,(H,11,12)(H,14,15)
InChIKeyNEACUITWBNXJQI-UHFFFAOYSA-N
XLogP0.55
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-2-ylmethylamino)butylcarbamic acid?
The IUPAC name of 4-(1H-imidazol-2-ylmethylamino)butylcarbamic acid (CID 23079160) is 4-(1H-imidazol-2-ylmethylamino)butylcarbamic acid.
What is the SMILES notation for 4-(1H-imidazol-2-ylmethylamino)butylcarbamic acid?
The canonical SMILES for 4-(1H-imidazol-2-ylmethylamino)butylcarbamic acid is O=C(O)NCCCCNCc1ncc[nH]1.
What is the InChIKey of 4-(1H-imidazol-2-ylmethylamino)butylcarbamic acid?
The InChIKey is NEACUITWBNXJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c14-9(15)13-4-2-1-3-10-7-8-11-5-6-12-8/h5-6,10,13H,1-4,7H2,(H,11,12)(H,14,15).
What are the key properties of 4-(1H-imidazol-2-ylmethylamino)butylcarbamic acid?
4-(1H-imidazol-2-ylmethylamino)butylcarbamic acid has a molecular weight of 212.25 g/mol, XLogP of 0.55, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-2-ylmethylamino)butylcarbamic acid is sourced from PubChem (CID 23079160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).