ethyl 4-[N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C18H36IN5O2 — CID 111164014

IUPACethyl 4-[N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCCN1CCC(C/N=C(\NCC)N2CCN(C(=O)OCC)CC2)C1.I
InChIInChI=1S/C18H35N5O2.HI/c1-4-8-21-9-7-16(15-21)14-20-17(19-5-2)22-10-12-23(13-11-22)18(24)25-6-3;/h16H,4-15H2,1-3H3,(H,19,20);1H
InChIKeyKXVWOCHKKODGCP-UHFFFAOYSA-N
MW481.42 g/mol
LogP2.08
Rot. Bonds6

About ethyl 4-[N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

ethyl 4-[N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111164014) has the molecular formula C18H36IN5O2 and a molecular weight of 481.42 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111164014
Molecular FormulaC18H36IN5O2
Molecular Weight481.42 g/mol
Exact Mass481.19
IUPAC Nameethyl 4-[N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCCN1CCC(C/N=C(\NCC)N2CCN(C(=O)OCC)CC2)C1.I
InChIInChI=1S/C18H35N5O2.HI/c1-4-8-21-9-7-16(15-21)14-20-17(19-5-2)22-10-12-23(13-11-22)18(24)25-6-3;/h16H,4-15H2,1-3H3,(H,19,20);1H
InChIKeyKXVWOCHKKODGCP-UHFFFAOYSA-N
XLogP2.08
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

ethyl 4-[N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164228
4-acetyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962488
4-acetyl-N-ethyl-N'-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110964090
4-acetyl-N-ethyl-N'-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
CID 110964091
N-ethyl-4-(oxolane-2-carbonyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111300710
ethyl 4-[N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164230
ethyl 4-[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163098
N-ethyl-4-phenoxy-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109426627
N-ethyl-4-(2-methoxyphenyl)-N'-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133454
ethyl 4-(N'-butyl-N-ethylcarbamimidoyl)piperazine-1-carboxylate;hydroiodide
CID 111163768
ethyl 4-[N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164339
ethyl 4-[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162596

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111164014) is ethyl 4-[N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCCN1CCC(C/N=C(\NCC)N2CCN(C(=O)OCC)CC2)C1.I.
What is the InChIKey of ethyl 4-[N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is KXVWOCHKKODGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O2.HI/c1-4-8-21-9-7-16(15-21)14-20-17(19-5-2)22-10-12-23(13-11-22)18(24)25-6-3;/h16H,4-15H2,1-3H3,(H,19,20);1H.
What are the key properties of ethyl 4-[N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 481.42 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111164014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).