1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine

C20H38N6 — CID 111776248

IUPAC1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1nccn1CC(C)C)NCCCN1CCC(C)CC1
InChIInChI=1S/C20H38N6/c1-5-21-20(23-9-6-11-25-12-7-18(4)8-13-25)24-15-19-22-10-14-26(19)16-17(2)3/h10,14,17-18H,5-9,11-13,15-16H2,1-4H3,(H2,21,23,24)
InChIKeyPRUKNQUGGMNPLN-UHFFFAOYSA-N
MW362.57 g/mol
LogP2.72
Rot. Bonds9

About 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine

1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine (PubChem CID 111776248) has the molecular formula C20H38N6 and a molecular weight of 362.57 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
PubChem CID111776248
Molecular FormulaC20H38N6
Molecular Weight362.57 g/mol
Exact Mass362.32
IUPAC Name1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1nccn1CC(C)C)NCCCN1CCC(C)CC1
InChIInChI=1S/C20H38N6/c1-5-21-20(23-9-6-11-25-12-7-18(4)8-13-25)24-15-19-22-10-14-26(19)16-17(2)3/h10,14,17-18H,5-9,11-13,15-16H2,1-4H3,(H2,21,23,24)
InChIKeyPRUKNQUGGMNPLN-UHFFFAOYSA-N
XLogP2.72
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.57
LogP ≤ 52.72
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-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111770853
1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111776909
1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111772531
1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472076
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111771103
1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111775850
2-[(2-ethoxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111386806
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387558
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111387919
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387231
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111767897
1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111388118

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine (CID 111776248) is 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine is CCN/C(=N\Cc1nccn1CC(C)C)NCCCN1CCC(C)CC1.
What is the InChIKey of 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine?
The InChIKey is PRUKNQUGGMNPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6/c1-5-21-20(23-9-6-11-25-12-7-18(4)8-13-25)24-15-19-22-10-14-26(19)16-17(2)3/h10,14,17-18H,5-9,11-13,15-16H2,1-4H3,(H2,21,23,24).
What are the key properties of 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine?
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine has a molecular weight of 362.57 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111776248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).