1-ethyl-3-(5-methylhexan-2-yl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

C20H35N5 — CID 111204124

IUPAC1-ethyl-3-(5-methylhexan-2-yl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCC2)nc1)NC(C)CCC(C)C
InChIInChI=1S/C20H35N5/c1-5-21-20(24-17(4)9-8-16(2)3)23-15-18-10-11-19(22-14-18)25-12-6-7-13-25/h10-11,14,16-17H,5-9,12-13,15H2,1-4H3,(H2,21,23,24)
InChIKeyNNDRAPGDGVSZFJ-UHFFFAOYSA-N
MW345.54 g/mol
LogP3.56
Rot. Bonds8

About 1-ethyl-3-(5-methylhexan-2-yl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

1-ethyl-3-(5-methylhexan-2-yl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (PubChem CID 111204124) has the molecular formula C20H35N5 and a molecular weight of 345.54 g/mol. Its IUPAC name is 1-ethyl-3-(5-methylhexan-2-yl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(5-methylhexan-2-yl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
PubChem CID111204124
Molecular FormulaC20H35N5
Molecular Weight345.54 g/mol
Exact Mass345.29
IUPAC Name1-ethyl-3-(5-methylhexan-2-yl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCC2)nc1)NC(C)CCC(C)C
InChIInChI=1S/C20H35N5/c1-5-21-20(24-17(4)9-8-16(2)3)23-15-18-10-11-19(22-14-18)25-12-6-7-13-25/h10-11,14,16-17H,5-9,12-13,15H2,1-4H3,(H2,21,23,24)
InChIKeyNNDRAPGDGVSZFJ-UHFFFAOYSA-N
XLogP3.56
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.54
LogP ≤ 53.56
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

1-ethyl-3-propan-2-yl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111127196
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110925737
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111971180
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-octan-2-ylguanidine
CID 111212667
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111236383
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171562
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110964184
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416884
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-benzyl-3-ethylguanidine;hydroiodide
CID 110952121
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110997874
1-ethyl-3-(3-methylbutan-2-yl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111000296
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 111020697

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(5-methylhexan-2-yl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(5-methylhexan-2-yl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (CID 111204124) is 1-ethyl-3-(5-methylhexan-2-yl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(5-methylhexan-2-yl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(5-methylhexan-2-yl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCCC2)nc1)NC(C)CCC(C)C.
What is the InChIKey of 1-ethyl-3-(5-methylhexan-2-yl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The InChIKey is NNDRAPGDGVSZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5/c1-5-21-20(24-17(4)9-8-16(2)3)23-15-18-10-11-19(22-14-18)25-12-6-7-13-25/h10-11,14,16-17H,5-9,12-13,15H2,1-4H3,(H2,21,23,24).
What are the key properties of 1-ethyl-3-(5-methylhexan-2-yl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
1-ethyl-3-(5-methylhexan-2-yl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine has a molecular weight of 345.54 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(5-methylhexan-2-yl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111204124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).