1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide

C17H32IN5 — CID 111248196

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1cccnc1)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C17H31N5.HI/c1-14(2)22(15(3)4)12-11-21-17(18-5)20-10-8-16-7-6-9-19-13-16;/h6-7,9,13-15H,8,10-12H2,1-5H3,(H2,18,20,21);1H
InChIKeyQQUDLIUPEKUQAH-UHFFFAOYSA-N
MW433.38 g/mol
LogP2.53
Rot. Bonds8

About 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide

1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide (PubChem CID 111248196) has the molecular formula C17H32IN5 and a molecular weight of 433.38 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
PubChem CID111248196
Molecular FormulaC17H32IN5
Molecular Weight433.38 g/mol
Exact Mass433.17
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1cccnc1)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C17H31N5.HI/c1-14(2)22(15(3)4)12-11-21-17(18-5)20-10-8-16-7-6-9-19-13-16;/h6-7,9,13-15H,8,10-12H2,1-5H3,(H2,18,20,21);1H
InChIKeyQQUDLIUPEKUQAH-UHFFFAOYSA-N
XLogP2.53
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 111836978
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109401854
1-(2-ethylbutyl)-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111891206
2-methyl-1-(5-methylhexan-2-yl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111204101
2-methyl-1-(3-phenylpropyl)-3-(2-pyridin-3-ylethyl)guanidine
CID 111199624
2-methyl-1-(2-pyridin-3-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295732
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111361148
2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-3-ylethyl)guanidine
CID 111677222
1-[3-(N-ethylanilino)propyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111389820
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111170680
1-(2-methoxy-2-methylpropyl)-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111607472
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111214545

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide (CID 111248196) is 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide is C/N=C(/NCCc1cccnc1)NCCN(C(C)C)C(C)C.I.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
The InChIKey is QQUDLIUPEKUQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5.HI/c1-14(2)22(15(3)4)12-11-21-17(18-5)20-10-8-16-7-6-9-19-13-16;/h6-7,9,13-15H,8,10-12H2,1-5H3,(H2,18,20,21);1H.
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide has a molecular weight of 433.38 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111248196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).