ethyl 4-[[N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C21H41IN6O2 — CID 111821073

IUPACethyl 4-[[N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC2(N3CCCCC3)CCN(C)CC2)CC1.I
InChIInChI=1S/C21H40N6O2.HI/c1-3-29-20(28)26-13-7-18(8-14-26)24-19(22)23-17-21(9-15-25(2)16-10-21)27-11-5-4-6-12-27;/h18H,3-17H2,1-2H3,(H3,22,23,24);1H
InChIKeyOMWSAVUSAOVYAQ-UHFFFAOYSA-N
MW536.50 g/mol
LogP2.08
Rot. Bonds5

About ethyl 4-[[N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111821073) has the molecular formula C21H41IN6O2 and a molecular weight of 536.50 g/mol. Its IUPAC name is ethyl 4-[[N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111821073
Molecular FormulaC21H41IN6O2
Molecular Weight536.50 g/mol
Exact Mass536.23
IUPAC Nameethyl 4-[[N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC2(N3CCCCC3)CCN(C)CC2)CC1.I
InChIInChI=1S/C21H40N6O2.HI/c1-3-29-20(28)26-13-7-18(8-14-26)24-19(22)23-17-21(9-15-25(2)16-10-21)27-11-5-4-6-12-27;/h18H,3-17H2,1-2H3,(H3,22,23,24);1H
InChIKeyOMWSAVUSAOVYAQ-UHFFFAOYSA-N
XLogP2.08
TPSA86.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.50
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze ethyl 4-[[N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide 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

ethyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111497699
1-cycloheptyl-2-[(1-methyl-4-morpholin-4-ylpiperidin-4-yl)methyl]guanidine
CID 122098991
ethyl 4-[[N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111085432
ethyl 4-[[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111059784
ethyl 4-[[N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111071044
ethyl 4-[[N'-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111077169
ethyl 4-[[N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111722177
ethyl 4-[[N'-[2-(2-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111056779
tert-butyl 4-[[[amino-[(1-ethoxycarbonylpiperidin-4-yl)amino]methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate;hydroiodide
CID 110032117
ethyl 4-[[N'-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111802010
ethyl 4-[[N'-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110912111
methyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111992948

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111821073) is ethyl 4-[[N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/CC2(N3CCCCC3)CCN(C)CC2)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is OMWSAVUSAOVYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N6O2.HI/c1-3-29-20(28)26-13-7-18(8-14-26)24-19(22)23-17-21(9-15-25(2)16-10-21)27-11-5-4-6-12-27;/h18H,3-17H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of ethyl 4-[[N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 536.50 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111821073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).