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

C16H21Cl2N7 — CID 162676747

IUPAC2-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-2-pyridinyl]guanidine;dihydrochloride
SMILESCl.Cl.NC(N)=Nc1ccc(Cc2ccc(NC3=NCCN3)cc2)cn1
InChIInChI=1S/C16H19N7.2ClH/c17-15(18)23-14-6-3-12(10-21-14)9-11-1-4-13(5-2-11)22-16-19-7-8-20-16;;/h1-6,10H,7-9H2,(H2,19,20,22)(H4,17,18,21,23);2*1H
InChIKeyYPIPHOAXIIEQKY-UHFFFAOYSA-N
MW382.30 g/mol
LogP1.79
Rot. Bonds4

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

2-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-2-pyridinyl]guanidine;dihydrochloride (PubChem CID 162676747) has the molecular formula C16H21Cl2N7 and a molecular weight of 382.30 g/mol. Its IUPAC name is 2-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-2-pyridinyl]guanidine;dihydrochloride.

Molecular Properties

Compound Name2-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-2-pyridinyl]guanidine;dihydrochloride
PubChem CID162676747
Molecular FormulaC16H21Cl2N7
Molecular Weight382.30 g/mol
Exact Mass381.12
IUPAC Name2-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-2-pyridinyl]guanidine;dihydrochloride
SMILESCl.Cl.NC(N)=Nc1ccc(Cc2ccc(NC3=NCCN3)cc2)cn1
InChIInChI=1S/C16H19N7.2ClH/c17-15(18)23-14-6-3-12(10-21-14)9-11-1-4-13(5-2-11)22-16-19-7-8-20-16;;/h1-6,10H,7-9H2,(H2,19,20,22)(H4,17,18,21,23);2*1H
InChIKeyYPIPHOAXIIEQKY-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-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-2-pyridinyl]guanidine;dihydrochloride?
The IUPAC name of 2-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-2-pyridinyl]guanidine;dihydrochloride (CID 162676747) is 2-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-2-pyridinyl]guanidine;dihydrochloride.
What is the SMILES notation for 2-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-2-pyridinyl]guanidine;dihydrochloride?
The canonical SMILES for 2-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-2-pyridinyl]guanidine;dihydrochloride is Cl.Cl.NC(N)=Nc1ccc(Cc2ccc(NC3=NCCN3)cc2)cn1.
What is the InChIKey of 2-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-2-pyridinyl]guanidine;dihydrochloride?
The InChIKey is YPIPHOAXIIEQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7.2ClH/c17-15(18)23-14-6-3-12(10-21-14)9-11-1-4-13(5-2-11)22-16-19-7-8-20-16;;/h1-6,10H,7-9H2,(H2,19,20,22)(H4,17,18,21,23);2*1H.
What are the key properties of 2-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-2-pyridinyl]guanidine;dihydrochloride?
2-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-2-pyridinyl]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-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-2-pyridinyl]guanidine;dihydrochloride is sourced from PubChem (CID 162676747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).