2-[4-[[6-(4,5-dihydro-1H-imidazol-2-ylamino)-3-pyridinyl]methyl]phenyl]guanidine;dihydrochloride

C16H21Cl2N7 — CID 162674097

IUPAC2-[4-[[6-(4,5-dihydro-1H-imidazol-2-ylamino)-3-pyridinyl]methyl]phenyl]guanidine;dihydrochloride
SMILESCl.Cl.NC(N)=Nc1ccc(Cc2ccc(NC3=NCCN3)nc2)cc1
InChIInChI=1S/C16H19N7.2ClH/c17-15(18)22-13-4-1-11(2-5-13)9-12-3-6-14(21-10-12)23-16-19-7-8-20-16;;/h1-6,10H,7-9H2,(H4,17,18,22)(H2,19,20,21,23);2*1H
InChIKeyWNWJTBWPAXIPHB-UHFFFAOYSA-N
MW382.30 g/mol
LogP1.79
Rot. Bonds4

About 2-[4-[[6-(4,5-dihydro-1H-imidazol-2-ylamino)-3-pyridinyl]methyl]phenyl]guanidine;dihydrochloride

2-[4-[[6-(4,5-dihydro-1H-imidazol-2-ylamino)-3-pyridinyl]methyl]phenyl]guanidine;dihydrochloride (PubChem CID 162674097) has the molecular formula C16H21Cl2N7 and a molecular weight of 382.30 g/mol. Its IUPAC name is 2-[4-[[6-(4,5-dihydro-1H-imidazol-2-ylamino)-3-pyridinyl]methyl]phenyl]guanidine;dihydrochloride.

Molecular Properties

Compound Name2-[4-[[6-(4,5-dihydro-1H-imidazol-2-ylamino)-3-pyridinyl]methyl]phenyl]guanidine;dihydrochloride
PubChem CID162674097
Molecular FormulaC16H21Cl2N7
Molecular Weight382.30 g/mol
Exact Mass381.12
IUPAC Name2-[4-[[6-(4,5-dihydro-1H-imidazol-2-ylamino)-3-pyridinyl]methyl]phenyl]guanidine;dihydrochloride
SMILESCl.Cl.NC(N)=Nc1ccc(Cc2ccc(NC3=NCCN3)nc2)cc1
InChIInChI=1S/C16H19N7.2ClH/c17-15(18)22-13-4-1-11(2-5-13)9-12-3-6-14(21-10-12)23-16-19-7-8-20-16;;/h1-6,10H,7-9H2,(H4,17,18,22)(H2,19,20,21,23);2*1H
InChIKeyWNWJTBWPAXIPHB-UHFFFAOYSA-N
XLogP1.79
TPSA113.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(4,5-dihydro-1H-imidazol-2-ylamino)-3-pyridinyl]methyl]phenyl]guanidine;dihydrochloride?
The IUPAC name of 2-[4-[[6-(4,5-dihydro-1H-imidazol-2-ylamino)-3-pyridinyl]methyl]phenyl]guanidine;dihydrochloride (CID 162674097) is 2-[4-[[6-(4,5-dihydro-1H-imidazol-2-ylamino)-3-pyridinyl]methyl]phenyl]guanidine;dihydrochloride.
What is the SMILES notation for 2-[4-[[6-(4,5-dihydro-1H-imidazol-2-ylamino)-3-pyridinyl]methyl]phenyl]guanidine;dihydrochloride?
The canonical SMILES for 2-[4-[[6-(4,5-dihydro-1H-imidazol-2-ylamino)-3-pyridinyl]methyl]phenyl]guanidine;dihydrochloride is Cl.Cl.NC(N)=Nc1ccc(Cc2ccc(NC3=NCCN3)nc2)cc1.
What is the InChIKey of 2-[4-[[6-(4,5-dihydro-1H-imidazol-2-ylamino)-3-pyridinyl]methyl]phenyl]guanidine;dihydrochloride?
The InChIKey is WNWJTBWPAXIPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7.2ClH/c17-15(18)22-13-4-1-11(2-5-13)9-12-3-6-14(21-10-12)23-16-19-7-8-20-16;;/h1-6,10H,7-9H2,(H4,17,18,22)(H2,19,20,21,23);2*1H.
What are the key properties of 2-[4-[[6-(4,5-dihydro-1H-imidazol-2-ylamino)-3-pyridinyl]methyl]phenyl]guanidine;dihydrochloride?
2-[4-[[6-(4,5-dihydro-1H-imidazol-2-ylamino)-3-pyridinyl]methyl]phenyl]guanidine;dihydrochloride has a molecular weight of 382.30 g/mol, XLogP of 1.79, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(4,5-dihydro-1H-imidazol-2-ylamino)-3-pyridinyl]methyl]phenyl]guanidine;dihydrochloride is sourced from PubChem (CID 162674097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).