2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine

C20H35N5O — CID 111371405

IUPAC2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine
SMILESCCCOc1ncccc1CN/C(=N/C)NCCCN1CCCCC1C
InChIInChI=1S/C20H35N5O/c1-4-15-26-19-18(10-7-11-22-19)16-24-20(21-3)23-12-8-14-25-13-6-5-9-17(25)2/h7,10-11,17H,4-6,8-9,12-16H2,1-3H3,(H2,21,23,24)
InChIKeyVRHLFHBUNPOSSN-UHFFFAOYSA-N
MW361.53 g/mol
LogP2.80
Rot. Bonds9

About 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine

2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine (PubChem CID 111371405) has the molecular formula C20H35N5O and a molecular weight of 361.53 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine
PubChem CID111371405
Molecular FormulaC20H35N5O
Molecular Weight361.53 g/mol
Exact Mass361.28
IUPAC Name2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine
SMILESCCCOc1ncccc1CN/C(=N/C)NCCCN1CCCCC1C
InChIInChI=1S/C20H35N5O/c1-4-15-26-19-18(10-7-11-22-19)16-24-20(21-3)23-12-8-14-25-13-6-5-9-17(25)2/h7,10-11,17H,4-6,8-9,12-16H2,1-3H3,(H2,21,23,24)
InChIKeyVRHLFHBUNPOSSN-UHFFFAOYSA-N
XLogP2.80
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.80
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'}

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Related Compounds

1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370093
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111371138
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111839189
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111881101
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111417253
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(quinolin-4-ylmethyl)guanidine
CID 111969015
1-[(2-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine
CID 111150836
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851165
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111215431
1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111264459
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111370016
1-[(2-butoxy-3-pyridinyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280741

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine (CID 111371405) is 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine is CCCOc1ncccc1CN/C(=N/C)NCCCN1CCCCC1C.
What is the InChIKey of 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine?
The InChIKey is VRHLFHBUNPOSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O/c1-4-15-26-19-18(10-7-11-22-19)16-24-20(21-3)23-12-8-14-25-13-6-5-9-17(25)2/h7,10-11,17H,4-6,8-9,12-16H2,1-3H3,(H2,21,23,24).
What are the key properties of 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine?
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine has a molecular weight of 361.53 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-propoxy-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111371405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).