ethyl 4-[[N'-methyl-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate

C23H36N4O3 — CID 111796060

IUPACethyl 4-[[N'-methyl-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCCOC2CCCc3ccccc32)CC1
InChIInChI=1S/C23H36N4O3/c1-3-29-23(28)27-15-12-19(13-16-27)26-22(24-2)25-14-7-17-30-21-11-6-9-18-8-4-5-10-20(18)21/h4-5,8,10,19,21H,3,6-7,9,11-17H2,1-2H3,(H2,24,25,26)
InChIKeyFSEXDQQGVKVZPI-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.26
Rot. Bonds7

About ethyl 4-[[N'-methyl-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-methyl-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111796060) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111796060
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Nameethyl 4-[[N'-methyl-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCCOC2CCCc3ccccc32)CC1
InChIInChI=1S/C23H36N4O3/c1-3-29-23(28)27-15-12-19(13-16-27)26-22(24-2)25-14-7-17-30-21-11-6-9-18-8-4-5-10-20(18)21/h4-5,8,10,19,21H,3,6-7,9,11-17H2,1-2H3,(H2,24,25,26)
InChIKeyFSEXDQQGVKVZPI-UHFFFAOYSA-N
XLogP3.26
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.26
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'}

Analyze ethyl 4-[[N'-methyl-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine
CID 111795748
2-methyl-1-propan-2-yl-3-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine
CID 111792021
ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328313
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328242
ethyl 4-[[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329603
2-amino-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]acetamide;hydrochloride
CID 119325756
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328241
ethyl 4-[[N-(2-benzamidoethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327510
ethyl 4-[[N-[3-(benzenesulfonyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329658
ethyl 4-[[N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327174
ethyl 4-[[N-[3-(dimethylamino)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328247
ethyl 4-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329200

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-methyl-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111796060) is ethyl 4-[[N'-methyl-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-methyl-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCCCOC2CCCc3ccccc32)CC1.
What is the InChIKey of ethyl 4-[[N'-methyl-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is FSEXDQQGVKVZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-3-29-23(28)27-15-12-19(13-16-27)26-22(24-2)25-14-7-17-30-21-11-6-9-18-8-4-5-10-20(18)21/h4-5,8,10,19,21H,3,6-7,9,11-17H2,1-2H3,(H2,24,25,26).
What are the key properties of ethyl 4-[[N'-methyl-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-methyl-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 416.57 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-methyl-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111796060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).