1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide

C23H40IN5 — CID 109405358

IUPAC1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccncc1C)NC1CCN(CC2CCCCC2)CC1.I
InChIInChI=1S/C23H39N5.HI/c1-3-25-23(26-14-10-21-9-13-24-17-19(21)2)27-22-11-15-28(16-12-22)18-20-7-5-4-6-8-20;/h9,13,17,20,22H,3-8,10-12,14-16,18H2,1-2H3,(H2,25,26,27);1H
InChIKeyNFBSPLRJDUFMRW-UHFFFAOYSA-N
MW513.51 g/mol
LogP4.15
Rot. Bonds7

About 1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide

1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (PubChem CID 109405358) has the molecular formula C23H40IN5 and a molecular weight of 513.51 g/mol. Its IUPAC name is 1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
PubChem CID109405358
Molecular FormulaC23H40IN5
Molecular Weight513.51 g/mol
Exact Mass513.23
IUPAC Name1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccncc1C)NC1CCN(CC2CCCCC2)CC1.I
InChIInChI=1S/C23H39N5.HI/c1-3-25-23(26-14-10-21-9-13-24-17-19(21)2)27-22-11-15-28(16-12-22)18-20-7-5-4-6-8-20;/h9,13,17,20,22H,3-8,10-12,14-16,18H2,1-2H3,(H2,25,26,27);1H
InChIKeyNFBSPLRJDUFMRW-UHFFFAOYSA-N
XLogP4.15
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 54.15
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109406099
1-(1-butylpiperidin-4-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109405460
1-(1-butylpiperidin-4-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109405461
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109404820
1-(1-cyclopropylpiperidin-4-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109404855
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109405634
1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide
CID 109406321
methyl 4-[[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 109405366
1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109404912
1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 109405301
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109401195
1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109405842

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (CID 109405358) is 1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1ccncc1C)NC1CCN(CC2CCCCC2)CC1.I.
What is the InChIKey of 1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The InChIKey is NFBSPLRJDUFMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5.HI/c1-3-25-23(26-14-10-21-9-13-24-17-19(21)2)27-22-11-15-28(16-12-22)18-20-7-5-4-6-8-20;/h9,13,17,20,22H,3-8,10-12,14-16,18H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide has a molecular weight of 513.51 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109405358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).