1-[[[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

C21H43IN6O — CID 111570026

IUPAC1-[[[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
SMILESCCN1CCN(CCCCN/C(=N/C)NCC2(C(=O)N(C)C)CCCC2)CC1.I
InChIInChI=1S/C21H42N6O.HI/c1-5-26-14-16-27(17-15-26)13-9-8-12-23-20(22-2)24-18-21(10-6-7-11-21)19(28)25(3)4;/h5-18H2,1-4H3,(H2,22,23,24);1H
InChIKeyDWBCZPNULNWFQH-UHFFFAOYSA-N
MW522.52 g/mol
LogP1.84
Rot. Bonds9

About 1-[[[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

1-[[[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (PubChem CID 111570026) has the molecular formula C21H43IN6O and a molecular weight of 522.52 g/mol. Its IUPAC name is 1-[[[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[[[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
PubChem CID111570026
Molecular FormulaC21H43IN6O
Molecular Weight522.52 g/mol
Exact Mass522.25
IUPAC Name1-[[[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
SMILESCCN1CCN(CCCCN/C(=N/C)NCC2(C(=O)N(C)C)CCCC2)CC1.I
InChIInChI=1S/C21H42N6O.HI/c1-5-26-14-16-27(17-15-26)13-9-8-12-23-20(22-2)24-18-21(10-6-7-11-21)19(28)25(3)4;/h5-18H2,1-4H3,(H2,22,23,24);1H
InChIKeyDWBCZPNULNWFQH-UHFFFAOYSA-N
XLogP1.84
TPSA63.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.52
LogP ≤ 51.84
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-1-[[[N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111570028
1-[4-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111571220
1-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111569576
1-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571750
1-[[[ethylamino-[4-(4-ethylpiperazin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111569800
N,N-dimethyl-1-[[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111570390
N,N-dimethyl-1-[[[N'-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111572192
1-[(1-ethylcyclobutyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
CID 109469670
1-[[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111569570
1-[[[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571236
N,N-dimethyl-1-[[[N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111571896
methyl 7-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111569491

Frequently Asked Questions

What is the IUPAC name of 1-[[[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The IUPAC name of 1-[[[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (CID 111570026) is 1-[[[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.
What is the SMILES notation for 1-[[[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The canonical SMILES for 1-[[[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is CCN1CCN(CCCCN/C(=N/C)NCC2(C(=O)N(C)C)CCCC2)CC1.I.
What is the InChIKey of 1-[[[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The InChIKey is DWBCZPNULNWFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N6O.HI/c1-5-26-14-16-27(17-15-26)13-9-8-12-23-20(22-2)24-18-21(10-6-7-11-21)19(28)25(3)4;/h5-18H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[[[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
1-[[[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide has a molecular weight of 522.52 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is sourced from PubChem (CID 111570026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).