1-[3-[(5S)-2-amino-5-ethenyl-4,5-dihydro-1H-imidazol-4-yl]propyl]guanidine

C9H18N6 — CID 176530264

IUPAC1-[3-[(5S)-2-amino-5-ethenyl-4,5-dihydro-1H-imidazol-4-yl]propyl]guanidine
SMILES[H]/N=C(\N)NCCCC1N=C(N)N[C@H]1C=C
InChIInChI=1S/C9H18N6/c1-2-6-7(15-9(12)14-6)4-3-5-13-8(10)11/h2,6-7H,1,3-5H2,(H4,10,11,13)(H3,12,14,15)/t6-,7?/m0/s1
InChIKeyGUOTVMMOHPLVIQ-PKPIPKONSA-N
MW210.28 g/mol
LogP-0.91
Rot. Bonds5

About 1-[3-[(5S)-2-amino-5-ethenyl-4,5-dihydro-1H-imidazol-4-yl]propyl]guanidine

1-[3-[(5S)-2-amino-5-ethenyl-4,5-dihydro-1H-imidazol-4-yl]propyl]guanidine (PubChem CID 176530264) has the molecular formula C9H18N6 and a molecular weight of 210.28 g/mol. Its IUPAC name is 1-[3-[(5S)-2-amino-5-ethenyl-4,5-dihydro-1H-imidazol-4-yl]propyl]guanidine.

Molecular Properties

Compound Name1-[3-[(5S)-2-amino-5-ethenyl-4,5-dihydro-1H-imidazol-4-yl]propyl]guanidine
PubChem CID176530264
Molecular FormulaC9H18N6
Molecular Weight210.28 g/mol
Exact Mass210.16
IUPAC Name1-[3-[(5S)-2-amino-5-ethenyl-4,5-dihydro-1H-imidazol-4-yl]propyl]guanidine
SMILES[H]/N=C(\N)NCCCC1N=C(N)N[C@H]1C=C
InChIInChI=1S/C9H18N6/c1-2-6-7(15-9(12)14-6)4-3-5-13-8(10)11/h2,6-7H,1,3-5H2,(H4,10,11,13)(H3,12,14,15)/t6-,7?/m0/s1
InChIKeyGUOTVMMOHPLVIQ-PKPIPKONSA-N
XLogP-0.91
TPSA112.31 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 5-0.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5S)-2-amino-5-ethenyl-4,5-dihydro-1H-imidazol-4-yl]propyl]guanidine?
The IUPAC name of 1-[3-[(5S)-2-amino-5-ethenyl-4,5-dihydro-1H-imidazol-4-yl]propyl]guanidine (CID 176530264) is 1-[3-[(5S)-2-amino-5-ethenyl-4,5-dihydro-1H-imidazol-4-yl]propyl]guanidine.
What is the SMILES notation for 1-[3-[(5S)-2-amino-5-ethenyl-4,5-dihydro-1H-imidazol-4-yl]propyl]guanidine?
The canonical SMILES for 1-[3-[(5S)-2-amino-5-ethenyl-4,5-dihydro-1H-imidazol-4-yl]propyl]guanidine is [H]/N=C(\N)NCCCC1N=C(N)N[C@H]1C=C.
What is the InChIKey of 1-[3-[(5S)-2-amino-5-ethenyl-4,5-dihydro-1H-imidazol-4-yl]propyl]guanidine?
The InChIKey is GUOTVMMOHPLVIQ-PKPIPKONSA-N. The full InChI is InChI=1S/C9H18N6/c1-2-6-7(15-9(12)14-6)4-3-5-13-8(10)11/h2,6-7H,1,3-5H2,(H4,10,11,13)(H3,12,14,15)/t6-,7?/m0/s1.
What are the key properties of 1-[3-[(5S)-2-amino-5-ethenyl-4,5-dihydro-1H-imidazol-4-yl]propyl]guanidine?
1-[3-[(5S)-2-amino-5-ethenyl-4,5-dihydro-1H-imidazol-4-yl]propyl]guanidine has a molecular weight of 210.28 g/mol, XLogP of -0.91, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5S)-2-amino-5-ethenyl-4,5-dihydro-1H-imidazol-4-yl]propyl]guanidine is sourced from PubChem (CID 176530264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).