1-[4-(1H-imidazol-5-yl)butyl]-3-isocyano-2-methylguanidine

C10H16N6 — CID 23524452

IUPAC1-[4-(1H-imidazol-5-yl)butyl]-3-isocyano-2-methylguanidine
SMILES[C-]#[N+]N/C(=N\C)NCCCCc1cnc[nH]1
InChIInChI=1S/C10H16N6/c1-11-10(16-12-2)14-6-4-3-5-9-7-13-8-15-9/h7-8H,3-6H2,1H3,(H,13,15)(H2,11,14,16)
InChIKeyTVAYYAZVGUKVKL-UHFFFAOYSA-N
MW220.28 g/mol
LogP0.73
Rot. Bonds5

About 1-[4-(1H-imidazol-5-yl)butyl]-3-isocyano-2-methylguanidine

1-[4-(1H-imidazol-5-yl)butyl]-3-isocyano-2-methylguanidine (PubChem CID 23524452) has the molecular formula C10H16N6 and a molecular weight of 220.28 g/mol. Its IUPAC name is 1-[4-(1H-imidazol-5-yl)butyl]-3-isocyano-2-methylguanidine.

Molecular Properties

Compound Name1-[4-(1H-imidazol-5-yl)butyl]-3-isocyano-2-methylguanidine
PubChem CID23524452
Molecular FormulaC10H16N6
Molecular Weight220.28 g/mol
Exact Mass220.14
IUPAC Name1-[4-(1H-imidazol-5-yl)butyl]-3-isocyano-2-methylguanidine
SMILES[C-]#[N+]N/C(=N\C)NCCCCc1cnc[nH]1
InChIInChI=1S/C10H16N6/c1-11-10(16-12-2)14-6-4-3-5-9-7-13-8-15-9/h7-8H,3-6H2,1H3,(H,13,15)(H2,11,14,16)
InChIKeyTVAYYAZVGUKVKL-UHFFFAOYSA-N
XLogP0.73
TPSA69.46 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1H-imidazol-5-yl)propyl]-2-methylguanidine
CID 13499387
5-hexyl-1H-imidazole
CID 14225142
3-(1H-imidazol-5-yl)-N-methylpropan-1-amine
CID 19776442
1-[3-(1H-imidazol-5-yl)propyl]-3-propylthiourea
CID 10398801
3-(1H-imidazol-5-yl)propyl N-pentylcarbamate
CID 10537959
1,2-bis[3-(1H-imidazol-5-yl)propyl]guanidine
CID 13499378
methyl 6-(1H-imidazol-5-yl)hexanoate
CID 151564733
5-(1H-imidazol-5-yl)-N-(2-methylpropyl)pentan-1-amine
CID 11499453
4-(1H-imidazol-5-yl)butan-1-amine
CID 13499360
10-(1H-imidazol-5-yl)decan-2-one
CID 170211337
3-[2-(1H-imidazol-5-yl)ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
CID 58105703
N-[2-(1H-imidazol-5-yl)ethyl]hexadecanamide
CID 171117218

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-imidazol-5-yl)butyl]-3-isocyano-2-methylguanidine?
The IUPAC name of 1-[4-(1H-imidazol-5-yl)butyl]-3-isocyano-2-methylguanidine (CID 23524452) is 1-[4-(1H-imidazol-5-yl)butyl]-3-isocyano-2-methylguanidine.
What is the SMILES notation for 1-[4-(1H-imidazol-5-yl)butyl]-3-isocyano-2-methylguanidine?
The canonical SMILES for 1-[4-(1H-imidazol-5-yl)butyl]-3-isocyano-2-methylguanidine is [C-]#[N+]N/C(=N\C)NCCCCc1cnc[nH]1.
What is the InChIKey of 1-[4-(1H-imidazol-5-yl)butyl]-3-isocyano-2-methylguanidine?
The InChIKey is TVAYYAZVGUKVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6/c1-11-10(16-12-2)14-6-4-3-5-9-7-13-8-15-9/h7-8H,3-6H2,1H3,(H,13,15)(H2,11,14,16).
What are the key properties of 1-[4-(1H-imidazol-5-yl)butyl]-3-isocyano-2-methylguanidine?
1-[4-(1H-imidazol-5-yl)butyl]-3-isocyano-2-methylguanidine has a molecular weight of 220.28 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-imidazol-5-yl)butyl]-3-isocyano-2-methylguanidine is sourced from PubChem (CID 23524452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).