1-amino-2-butyl-3-[1-(1H-imidazol-2-yl)propyl]guanidine

C11H22N6 — CID 116516466

IUPAC1-amino-2-butyl-3-[1-(1H-imidazol-2-yl)propyl]guanidine
SMILESCCCC/N=C(\NN)NC(CC)c1ncc[nH]1
InChIInChI=1S/C11H22N6/c1-3-5-6-15-11(17-12)16-9(4-2)10-13-7-8-14-10/h7-9H,3-6,12H2,1-2H3,(H,13,14)(H2,15,16,17)
InChIKeyWCTDQRRPGVWIPU-UHFFFAOYSA-N
MW238.34 g/mol
LogP1.07
Rot. Bonds6

About 1-amino-2-butyl-3-[1-(1H-imidazol-2-yl)propyl]guanidine

1-amino-2-butyl-3-[1-(1H-imidazol-2-yl)propyl]guanidine (PubChem CID 116516466) has the molecular formula C11H22N6 and a molecular weight of 238.34 g/mol. Its IUPAC name is 1-amino-2-butyl-3-[1-(1H-imidazol-2-yl)propyl]guanidine.

Molecular Properties

Compound Name1-amino-2-butyl-3-[1-(1H-imidazol-2-yl)propyl]guanidine
PubChem CID116516466
Molecular FormulaC11H22N6
Molecular Weight238.34 g/mol
Exact Mass238.19
IUPAC Name1-amino-2-butyl-3-[1-(1H-imidazol-2-yl)propyl]guanidine
SMILESCCCC/N=C(\NN)NC(CC)c1ncc[nH]1
InChIInChI=1S/C11H22N6/c1-3-5-6-15-11(17-12)16-9(4-2)10-13-7-8-14-10/h7-9H,3-6,12H2,1-2H3,(H,13,14)(H2,15,16,17)
InChIKeyWCTDQRRPGVWIPU-UHFFFAOYSA-N
XLogP1.07
TPSA91.12 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.34
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-bis[1-(1H-imidazol-2-yl)propyl]urea
CID 162195808
1-amino-3-[1-(1H-imidazol-2-yl)ethyl]-2-methylguanidine
CID 116511019
1-amino-3-butyl-2-[3-(1H-imidazol-2-yl)propyl]guanidine
CID 116516477
butyl N-[(1S)-1-(1H-imidazol-2-yl)ethyl]carbamate
CID 139947377
(2S)-5-amino-2-[1-(1H-imidazol-2-yl)propylcarbamoylamino]-5-oxopentanoic acid
CID 104871726
(2S)-2-amino-N-[1-(1H-imidazol-2-yl)ethyl]hexanamide
CID 107146607
2-[(3R)-heptan-3-yl]-1H-imidazole
CID 129190322
3-hydrazinyl-N-[1-(1H-imidazol-2-yl)propyl]pyridine-4-carboxamide
CID 105072502
(2R)-2-amino-N-[1-(1H-imidazol-2-yl)propyl]-2-phenylacetamide
CID 104871611
1-amino-2-butyl-3-(1-methoxypropan-2-yl)guanidine
CID 104882948
2-hexan-2-yl-1H-imidazole
CID 54215570
N-[1-(1H-imidazol-2-yl)propyl]-2-methoxy-2-methylbutanamide
CID 114105991

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-butyl-3-[1-(1H-imidazol-2-yl)propyl]guanidine?
The IUPAC name of 1-amino-2-butyl-3-[1-(1H-imidazol-2-yl)propyl]guanidine (CID 116516466) is 1-amino-2-butyl-3-[1-(1H-imidazol-2-yl)propyl]guanidine.
What is the SMILES notation for 1-amino-2-butyl-3-[1-(1H-imidazol-2-yl)propyl]guanidine?
The canonical SMILES for 1-amino-2-butyl-3-[1-(1H-imidazol-2-yl)propyl]guanidine is CCCC/N=C(\NN)NC(CC)c1ncc[nH]1.
What is the InChIKey of 1-amino-2-butyl-3-[1-(1H-imidazol-2-yl)propyl]guanidine?
The InChIKey is WCTDQRRPGVWIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N6/c1-3-5-6-15-11(17-12)16-9(4-2)10-13-7-8-14-10/h7-9H,3-6,12H2,1-2H3,(H,13,14)(H2,15,16,17).
What are the key properties of 1-amino-2-butyl-3-[1-(1H-imidazol-2-yl)propyl]guanidine?
1-amino-2-butyl-3-[1-(1H-imidazol-2-yl)propyl]guanidine has a molecular weight of 238.34 g/mol, XLogP of 1.07, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-butyl-3-[1-(1H-imidazol-2-yl)propyl]guanidine is sourced from PubChem (CID 116516466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).