1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine

C25H41N5O — CID 111567963

IUPAC1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C(=O)N2CCCCC2)c1)NCCN1CCCCC1CC
InChIInChI=1S/C25H41N5O/c1-3-23-13-6-9-15-29(23)18-14-27-25(26-4-2)28-20-21-11-10-12-22(19-21)24(31)30-16-7-5-8-17-30/h10-12,19,23H,3-9,13-18,20H2,1-2H3,(H2,26,27,28)
InChIKeyRNBPTFZDYMPADG-UHFFFAOYSA-N
MW427.64 g/mol
LogP3.63
Rot. Bonds8

About 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine

1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine (PubChem CID 111567963) has the molecular formula C25H41N5O and a molecular weight of 427.64 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
PubChem CID111567963
Molecular FormulaC25H41N5O
Molecular Weight427.64 g/mol
Exact Mass427.33
IUPAC Name1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C(=O)N2CCCCC2)c1)NCCN1CCCCC1CC
InChIInChI=1S/C25H41N5O/c1-3-23-13-6-9-15-29(23)18-14-27-25(26-4-2)28-20-21-11-10-12-22(19-21)24(31)30-16-7-5-8-17-30/h10-12,19,23H,3-9,13-18,20H2,1-2H3,(H2,26,27,28)
InChIKeyRNBPTFZDYMPADG-UHFFFAOYSA-N
XLogP3.63
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.64
LogP ≤ 53.63
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

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine
CID 111567711
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111567710
1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111568116
1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111568887
3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111416912
1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111567742
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111562698
3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111415833
2-[[ethylamino-[2-(2-ethylpiperidin-1-yl)ethylamino]methylidene]amino]-N-phenylacetamide
CID 111568443
1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111568464
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111251225
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111638220

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine (CID 111567963) is 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(C(=O)N2CCCCC2)c1)NCCN1CCCCC1CC.
What is the InChIKey of 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The InChIKey is RNBPTFZDYMPADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O/c1-3-23-13-6-9-15-29(23)18-14-27-25(26-4-2)28-20-21-11-10-12-22(19-21)24(31)30-16-7-5-8-17-30/h10-12,19,23H,3-9,13-18,20H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine has a molecular weight of 427.64 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111567963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).