1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine

C21H38N6 — CID 111370059

IUPAC1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN(CC)c1ccc(CN/C(=N/C)NCCCN2CCCCC2C)cn1
InChIInChI=1S/C21H38N6/c1-5-26(6-2)20-12-11-19(16-24-20)17-25-21(22-4)23-13-9-15-27-14-8-7-10-18(27)3/h11-12,16,18H,5-10,13-15,17H2,1-4H3,(H2,22,23,25)
InChIKeyDFTWKEJAHIGRIN-UHFFFAOYSA-N
MW374.58 g/mol
LogP2.86
Rot. Bonds9

About 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine

1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111370059) has the molecular formula C21H38N6 and a molecular weight of 374.58 g/mol. Its IUPAC name is 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111370059
Molecular FormulaC21H38N6
Molecular Weight374.58 g/mol
Exact Mass374.32
IUPAC Name1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN(CC)c1ccc(CN/C(=N/C)NCCCN2CCCCC2C)cn1
InChIInChI=1S/C21H38N6/c1-5-26(6-2)20-12-11-19(16-24-20)17-25-21(22-4)23-13-9-15-27-14-8-7-10-18(27)3/h11-12,16,18H,5-10,13-15,17H2,1-4H3,(H2,22,23,25)
InChIKeyDFTWKEJAHIGRIN-UHFFFAOYSA-N
XLogP2.86
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.58
LogP ≤ 52.86
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

2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111839189
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371211
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370947
1-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371145
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111839225
N,N-dimethyl-4-[[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111371487
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111797054
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111370535
1-benzyl-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110952785
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111371039
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278828
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371043

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (CID 111370059) is 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine is CCN(CC)c1ccc(CN/C(=N/C)NCCCN2CCCCC2C)cn1.
What is the InChIKey of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is DFTWKEJAHIGRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6/c1-5-26(6-2)20-12-11-19(16-24-20)17-25-21(22-4)23-13-9-15-27-14-8-7-10-18(27)3/h11-12,16,18H,5-10,13-15,17H2,1-4H3,(H2,22,23,25).
What are the key properties of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 374.58 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111370059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).