1-ethyl-3-(4-methylcyclohexyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

C20H33N5 — CID 111256613

IUPAC1-ethyl-3-(4-methylcyclohexyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCC2)nc1)NC1CCC(C)CC1
InChIInChI=1S/C20H33N5/c1-3-21-20(24-18-9-6-16(2)7-10-18)23-15-17-8-11-19(22-14-17)25-12-4-5-13-25/h8,11,14,16,18H,3-7,9-10,12-13,15H2,1-2H3,(H2,21,23,24)
InChIKeyNJFZEVVOPTXPNU-UHFFFAOYSA-N
MW343.52 g/mol
LogP3.32
Rot. Bonds5

About 1-ethyl-3-(4-methylcyclohexyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

1-ethyl-3-(4-methylcyclohexyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (PubChem CID 111256613) has the molecular formula C20H33N5 and a molecular weight of 343.52 g/mol. Its IUPAC name is 1-ethyl-3-(4-methylcyclohexyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(4-methylcyclohexyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
PubChem CID111256613
Molecular FormulaC20H33N5
Molecular Weight343.52 g/mol
Exact Mass343.27
IUPAC Name1-ethyl-3-(4-methylcyclohexyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCC2)nc1)NC1CCC(C)CC1
InChIInChI=1S/C20H33N5/c1-3-21-20(24-18-9-6-16(2)7-10-18)23-15-17-8-11-19(22-14-17)25-12-4-5-13-25/h8,11,14,16,18H,3-7,9-10,12-13,15H2,1-2H3,(H2,21,23,24)
InChIKeyNJFZEVVOPTXPNU-UHFFFAOYSA-N
XLogP3.32
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 53.32
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-cyclopentyl-3-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 110989623
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110925737
1-ethyl-3-(4-methylcyclohexyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111256415
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111919723
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019773
1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915602
1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416008
1-(cyclopropylmethyl)-3-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111869931
1-cyclopropyl-3-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 110987854
1-ethyl-3-propan-2-yl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111127196
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111189139
1-ethyl-3-(3-methylbutan-2-yl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111000296

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methylcyclohexyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(4-methylcyclohexyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (CID 111256613) is 1-ethyl-3-(4-methylcyclohexyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(4-methylcyclohexyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(4-methylcyclohexyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCCC2)nc1)NC1CCC(C)CC1.
What is the InChIKey of 1-ethyl-3-(4-methylcyclohexyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The InChIKey is NJFZEVVOPTXPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5/c1-3-21-20(24-18-9-6-16(2)7-10-18)23-15-17-8-11-19(22-14-17)25-12-4-5-13-25/h8,11,14,16,18H,3-7,9-10,12-13,15H2,1-2H3,(H2,21,23,24).
What are the key properties of 1-ethyl-3-(4-methylcyclohexyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
1-ethyl-3-(4-methylcyclohexyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine has a molecular weight of 343.52 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methylcyclohexyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111256613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).