2-[4-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide

C21H35N5O3 — CID 111992757

IUPAC2-[4-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCC(N/C(=N/Cc2ccc(OC)c(O)c2)NCC)CC1
InChIInChI=1S/C21H35N5O3/c1-4-10-23-20(28)15-26-11-8-17(9-12-26)25-21(22-5-2)24-14-16-6-7-19(29-3)18(27)13-16/h6-7,13,17,27H,4-5,8-12,14-15H2,1-3H3,(H,23,28)(H2,22,24,25)
InChIKeyDMOUFNUECTWLOJ-UHFFFAOYSA-N
MW405.54 g/mol
LogP1.45
Rot. Bonds9

About 2-[4-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide

2-[4-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide (PubChem CID 111992757) has the molecular formula C21H35N5O3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-[4-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
PubChem CID111992757
Molecular FormulaC21H35N5O3
Molecular Weight405.54 g/mol
Exact Mass405.27
IUPAC Name2-[4-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCC(N/C(=N/Cc2ccc(OC)c(O)c2)NCC)CC1
InChIInChI=1S/C21H35N5O3/c1-4-10-23-20(28)15-26-11-8-17(9-12-26)25-21(22-5-2)24-14-16-6-7-19(29-3)18(27)13-16/h6-7,13,17,27H,4-5,8-12,14-15H2,1-3H3,(H,23,28)(H2,22,24,25)
InChIKeyDMOUFNUECTWLOJ-UHFFFAOYSA-N
XLogP1.45
TPSA98.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[4-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide 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

2-[4-[[N'-[(4-tert-butylphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 111978070
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111991686
N-cyclopropyl-2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
CID 111378885
methyl 5-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111018211
N-cyclopropyl-3-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxamide
CID 111996479
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111995174
1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
CID 111993913
2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412096
2-[4-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 111991151
2-[4-[[N-ethyl-N'-(2-hydroxyethyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111990760
1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017660
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111784366

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide?
The IUPAC name of 2-[4-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide (CID 111992757) is 2-[4-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide.
What is the SMILES notation for 2-[4-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide?
The canonical SMILES for 2-[4-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide is CCCNC(=O)CN1CCC(N/C(=N/Cc2ccc(OC)c(O)c2)NCC)CC1.
What is the InChIKey of 2-[4-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide?
The InChIKey is DMOUFNUECTWLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3/c1-4-10-23-20(28)15-26-11-8-17(9-12-26)25-21(22-5-2)24-14-16-6-7-19(29-3)18(27)13-16/h6-7,13,17,27H,4-5,8-12,14-15H2,1-3H3,(H,23,28)(H2,22,24,25).
What are the key properties of 2-[4-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide?
2-[4-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide has a molecular weight of 405.54 g/mol, XLogP of 1.45, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide is sourced from PubChem (CID 111992757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).