1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine

C23H39N5O2 — CID 111650574

IUPAC1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CCCCC2)cc1)NCCN(C)CCCOC
InChIInChI=1S/C23H39N5O2/c1-4-24-23(25-13-17-27(2)14-8-18-30-3)26-19-20-9-11-21(12-10-20)22(29)28-15-6-5-7-16-28/h9-12H,4-8,13-19H2,1-3H3,(H2,24,25,26)
InChIKeyUFSNLGBIGVZOHX-UHFFFAOYSA-N
MW417.60 g/mol
LogP2.34
Rot. Bonds11

About 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine

1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine (PubChem CID 111650574) has the molecular formula C23H39N5O2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
PubChem CID111650574
Molecular FormulaC23H39N5O2
Molecular Weight417.60 g/mol
Exact Mass417.31
IUPAC Name1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CCCCC2)cc1)NCCN(C)CCCOC
InChIInChI=1S/C23H39N5O2/c1-4-24-23(25-13-17-27(2)14-8-18-30-3)26-19-20-9-11-21(12-10-20)22(29)28-15-6-5-7-16-28/h9-12H,4-8,13-19H2,1-3H3,(H2,24,25,26)
InChIKeyUFSNLGBIGVZOHX-UHFFFAOYSA-N
XLogP2.34
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 52.34
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-(3-methoxypropyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 110975211
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide
CID 111653714
N-butyl-4-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111652123
1-butyl-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111149537
1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651634
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652162
1-(4-ethoxybutyl)-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111943938
2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111977708
1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411229
2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111977707
tert-butyl N-[3-[[N-ethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886241
1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411311

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine (CID 111650574) is 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(C(=O)N2CCCCC2)cc1)NCCN(C)CCCOC.
What is the InChIKey of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The InChIKey is UFSNLGBIGVZOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2/c1-4-24-23(25-13-17-27(2)14-8-18-30-3)26-19-20-9-11-21(12-10-20)22(29)28-15-6-5-7-16-28/h9-12H,4-8,13-19H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine has a molecular weight of 417.60 g/mol, XLogP of 2.34, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111650574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).