N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide

C21H44IN5 — CID 111743986

IUPACN-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCCN(C)CC1)N1CCC(C(CC)CC)C1.I
InChIInChI=1S/C21H43N5.HI/c1-5-19(6-2)20-10-15-26(18-20)21(22-7-3)23-11-8-13-25-14-9-12-24(4)16-17-25;/h19-20H,5-18H2,1-4H3,(H,22,23);1H
InChIKeyHXMKKLRVCVYHOB-UHFFFAOYSA-N
MW493.52 g/mol
LogP3.36
Rot. Bonds8

About N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111743986) has the molecular formula C21H44IN5 and a molecular weight of 493.52 g/mol. Its IUPAC name is N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111743986
Molecular FormulaC21H44IN5
Molecular Weight493.52 g/mol
Exact Mass493.26
IUPAC NameN-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCCN(C)CC1)N1CCC(C(CC)CC)C1.I
InChIInChI=1S/C21H43N5.HI/c1-5-19(6-2)20-10-15-26(18-20)21(22-7-3)23-11-8-13-25-14-9-12-24(4)16-17-25;/h19-20H,5-18H2,1-4H3,(H,22,23);1H
InChIKeyHXMKKLRVCVYHOB-UHFFFAOYSA-N
XLogP3.36
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

methyl 1-[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254748
N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745007
N-ethyl-3-pentan-3-yl-N'-(3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743816
N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426597
ethyl 4-[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163404
N-ethyl-N'-(2-methylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743887
N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111740682
1-butan-2-yl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 110944473
N-ethyl-N'-(2-ethylsulfonylethyl)-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743785
1-ethyl-3-(3-methylbutan-2-yl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111001500
N-ethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111744066
ethyl 1-[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993468

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 111743986) is N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCN1CCCN(C)CC1)N1CCC(C(CC)CC)C1.I.
What is the InChIKey of N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is HXMKKLRVCVYHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N5.HI/c1-5-19(6-2)20-10-15-26(18-20)21(22-7-3)23-11-8-13-25-14-9-12-24(4)16-17-25;/h19-20H,5-18H2,1-4H3,(H,22,23);1H.
What are the key properties of N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 493.52 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111743986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).