1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine

C24H40N4O2 — CID 111991777

IUPAC1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine
SMILESCCN/C(=N\CCc1ccc(OCC(C)C)cc1)NC1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C24H40N4O2/c1-6-25-24(27-21-12-15-28(16-13-21)23(29)19(4)5)26-14-11-20-7-9-22(10-8-20)30-17-18(2)3/h7-10,18-19,21H,6,11-17H2,1-5H3,(H2,25,26,27)
InChIKeyLQJBALYJUPMUOE-UHFFFAOYSA-N
MW416.61 g/mol
LogP3.47
Rot. Bonds9

About 1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine

1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine (PubChem CID 111991777) has the molecular formula C24H40N4O2 and a molecular weight of 416.61 g/mol. Its IUPAC name is 1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine
PubChem CID111991777
Molecular FormulaC24H40N4O2
Molecular Weight416.61 g/mol
Exact Mass416.32
IUPAC Name1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine
SMILESCCN/C(=N\CCc1ccc(OCC(C)C)cc1)NC1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C24H40N4O2/c1-6-25-24(27-21-12-15-28(16-13-21)23(29)19(4)5)26-14-11-20-7-9-22(10-8-20)30-17-18(2)3/h7-10,18-19,21H,6,11-17H2,1-5H3,(H2,25,26,27)
InChIKeyLQJBALYJUPMUOE-UHFFFAOYSA-N
XLogP3.47
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 53.47
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'}

Analyze 1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine
CID 111978967
1-cyclopropyl-3-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110989461
2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine
CID 111977982
ethyl 4-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329394
1-ethyl-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 111995075
2-[4-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 110992692
N-cyclopropyl-2-[4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]phenoxy]acetamide
CID 111190628
1-cyclopropyl-3-ethyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 110987715
1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111990145
2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190812
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine;hydroiodide
CID 111992624
1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111984317

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine?
The IUPAC name of 1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine (CID 111991777) is 1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine is CCN/C(=N\CCc1ccc(OCC(C)C)cc1)NC1CCN(C(=O)C(C)C)CC1.
What is the InChIKey of 1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine?
The InChIKey is LQJBALYJUPMUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O2/c1-6-25-24(27-21-12-15-28(16-13-21)23(29)19(4)5)26-14-11-20-7-9-22(10-8-20)30-17-18(2)3/h7-10,18-19,21H,6,11-17H2,1-5H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine?
1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine has a molecular weight of 416.61 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine is sourced from PubChem (CID 111991777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).