1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C23H39IN6 — CID 111691331

IUPAC1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCCCN(C(C)C)C(C)C.I
InChIInChI=1S/C23H38N6.HI/c1-6-25-23(26-12-7-14-29(19(2)3)20(4)5)27-16-21-8-10-22(11-9-21)17-28-15-13-24-18-28;/h8-11,13,15,18-20H,6-7,12,14,16-17H2,1-5H3,(H2,25,26,27);1H
InChIKeyIXKICIOCALNAIO-UHFFFAOYSA-N
MW526.51 g/mol
LogP4.11
Rot. Bonds11

About 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111691331) has the molecular formula C23H39IN6 and a molecular weight of 526.51 g/mol. Its IUPAC name is 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111691331
Molecular FormulaC23H39IN6
Molecular Weight526.51 g/mol
Exact Mass526.23
IUPAC Name1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCCCN(C(C)C)C(C)C.I
InChIInChI=1S/C23H38N6.HI/c1-6-25-23(26-12-7-14-29(19(2)3)20(4)5)27-16-21-8-10-22(11-9-21)17-28-15-13-24-18-28;/h8-11,13,15,18-20H,6-7,12,14,16-17H2,1-5H3,(H2,25,26,27);1H
InChIKeyIXKICIOCALNAIO-UHFFFAOYSA-N
XLogP4.11
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.51
LogP ≤ 54.11
H-Bond Donors ≤ 52
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,3-diethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110916069
1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178085
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide
CID 111692803
1-(2-ethoxyethyl)-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111896453
2-[(6-chloro-3-pyridinyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide
CID 111692007
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111398843
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111354120
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626131
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111692109
1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146361
1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609773
1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642619

Frequently Asked Questions

What is the IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111691331) is 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCCCN(C(C)C)C(C)C.I.
What is the InChIKey of 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is IXKICIOCALNAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6.HI/c1-6-25-23(26-12-7-14-29(19(2)3)20(4)5)27-16-21-8-10-22(11-9-21)17-28-15-13-24-18-28;/h8-11,13,15,18-20H,6-7,12,14,16-17H2,1-5H3,(H2,25,26,27);1H.
What are the key properties of 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 526.51 g/mol, XLogP of 4.11, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111691331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).