1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine

C23H40N6 — CID 111387229

IUPAC1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCCCC2)c1)NCCCN1CCC(C)CC1
InChIInChI=1S/C23H40N6/c1-3-24-23(26-11-7-13-28-16-9-20(2)10-17-28)27-19-21-8-12-25-22(18-21)29-14-5-4-6-15-29/h8,12,18,20H,3-7,9-11,13-17,19H2,1-2H3,(H2,24,26,27)
InChIKeyTUKKETQZSHRDQM-UHFFFAOYSA-N
MW400.62 g/mol
LogP3.25
Rot. Bonds8

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

1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111387229) has the molecular formula C23H40N6 and a molecular weight of 400.62 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
PubChem CID111387229
Molecular FormulaC23H40N6
Molecular Weight400.62 g/mol
Exact Mass400.33
IUPAC Name1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCCCC2)c1)NCCCN1CCC(C)CC1
InChIInChI=1S/C23H40N6/c1-3-24-23(26-11-7-13-28-16-9-20(2)10-17-28)27-19-21-8-12-25-22(18-21)29-14-5-4-6-15-29/h8,12,18,20H,3-7,9-11,13-17,19H2,1-2H3,(H2,24,26,27)
InChIKeyTUKKETQZSHRDQM-UHFFFAOYSA-N
XLogP3.25
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.62
LogP ≤ 53.25
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-3-(2-piperidin-1-ylethyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111415651
2-[(2-ethoxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111386806
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387231
1-ethyl-3-pentyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111128304
1-(3-ethoxypropyl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111223647
1-ethyl-3-(4-methylcyclohexyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111256415
N-[2-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111998801
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111999411
1-ethyl-3-(3-methylbutyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 110979307
1-ethyl-3-(2-methoxyethyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110942557
1-ethyl-3-(2-methoxyethyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 110942566
1-tert-butyl-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110967147

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine (CID 111387229) is 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccnc(N2CCCCC2)c1)NCCCN1CCC(C)CC1.
What is the InChIKey of 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
The InChIKey is TUKKETQZSHRDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6/c1-3-24-23(26-11-7-13-28-16-9-20(2)10-17-28)27-19-21-8-12-25-22(18-21)29-14-5-4-6-15-29/h8,12,18,20H,3-7,9-11,13-17,19H2,1-2H3,(H2,24,26,27).
What are the key properties of 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 400.62 g/mol, XLogP of 3.25, 8 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-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111387229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).