1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine

C17H31N5 — CID 111248533

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCc1cccc(C)n1
InChIInChI=1S/C17H31N5/c1-13(2)22(14(3)4)11-10-19-17(18-6)20-12-16-9-7-8-15(5)21-16/h7-9,13-14H,10-12H2,1-6H3,(H2,18,19,20)
InChIKeyMTXMOPRKJAPALT-UHFFFAOYSA-N
MW305.47 g/mol
LogP2.17
Rot. Bonds7

About 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine

1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine (PubChem CID 111248533) has the molecular formula C17H31N5 and a molecular weight of 305.47 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
PubChem CID111248533
Molecular FormulaC17H31N5
Molecular Weight305.47 g/mol
Exact Mass305.26
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCc1cccc(C)n1
InChIInChI=1S/C17H31N5/c1-13(2)22(14(3)4)11-10-19-17(18-6)20-12-16-9-7-8-15(5)21-16/h7-9,13-14H,10-12H2,1-6H3,(H2,18,19,20)
InChIKeyMTXMOPRKJAPALT-UHFFFAOYSA-N
XLogP2.17
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 52.17
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'}

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Related Compounds

2-methyl-1-(3-methylbutyl)-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 110977871
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-prop-2-enylguanidine
CID 110981017
1-(2-ethylbutyl)-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111890651
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111592127
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 111964597
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111691212
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199905
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111247767
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111169834
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111418629
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111621915
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933684

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine (CID 111248533) is 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine is C/N=C(\NCCN(C(C)C)C(C)C)NCc1cccc(C)n1.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine?
The InChIKey is MTXMOPRKJAPALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5/c1-13(2)22(14(3)4)11-10-19-17(18-6)20-12-16-9-7-8-15(5)21-16/h7-9,13-14H,10-12H2,1-6H3,(H2,18,19,20).
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine?
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine has a molecular weight of 305.47 g/mol, XLogP of 2.17, 7 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-[(6-methyl-2-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111248533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).