methyl 1-[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C19H38IN5O2 — CID 111254748

IUPACmethyl 1-[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCN1CCCN(C)CC1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C19H37N5O2.HI/c1-4-20-19(24-13-7-17(8-14-24)18(25)26-3)21-9-5-11-23-12-6-10-22(2)15-16-23;/h17H,4-16H2,1-3H3,(H,20,21);1H
InChIKeyGUCBNQSGZSCHBR-UHFFFAOYSA-N
MW495.45 g/mol
LogP1.48
Rot. Bonds6

About methyl 1-[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111254748) has the molecular formula C19H38IN5O2 and a molecular weight of 495.45 g/mol. Its IUPAC name is methyl 1-[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111254748
Molecular FormulaC19H38IN5O2
Molecular Weight495.45 g/mol
Exact Mass495.21
IUPAC Namemethyl 1-[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCN1CCCN(C)CC1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C19H37N5O2.HI/c1-4-20-19(24-13-7-17(8-14-24)18(25)26-3)21-9-5-11-23-12-6-10-22(2)15-16-23;/h17H,4-16H2,1-3H3,(H,20,21);1H
InChIKeyGUCBNQSGZSCHBR-UHFFFAOYSA-N
XLogP1.48
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 1-[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide with MolForge

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Related Compounds

methyl 1-[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252972
methyl 1-[N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252975
methyl 1-[N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252016
methyl 1-[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254315
methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate
CID 111251969
ethyl 4-[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163404
methyl 1-[N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255054
N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111743986
methyl 1-[N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111255259
N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426597
methyl 1-[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254700
methyl 1-[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253113

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111254748) is methyl 1-[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\CCCN1CCCN(C)CC1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is GUCBNQSGZSCHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O2.HI/c1-4-20-19(24-13-7-17(8-14-24)18(25)26-3)21-9-5-11-23-12-6-10-22(2)15-16-23;/h17H,4-16H2,1-3H3,(H,20,21);1H.
What are the key properties of methyl 1-[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 495.45 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111254748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).