1-[[[N-[2-(3-ethylanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

C21H34IN5O2 — CID 111571864

IUPAC1-[[[N-[2-(3-ethylanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
SMILESCCc1cccc(NC(=O)CN/C(=N/C)NCC2(C(=O)N(C)C)CCCC2)c1.I
InChIInChI=1S/C21H33N5O2.HI/c1-5-16-9-8-10-17(13-16)25-18(27)14-23-20(22-2)24-15-21(11-6-7-12-21)19(28)26(3)4;/h8-10,13H,5-7,11-12,14-15H2,1-4H3,(H,25,27)(H2,22,23,24);1H
InChIKeyUXOMRCHHUSJETM-UHFFFAOYSA-N
MW515.44 g/mol
LogP2.62
Rot. Bonds7

About 1-[[[N-[2-(3-ethylanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

1-[[[N-[2-(3-ethylanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (PubChem CID 111571864) has the molecular formula C21H34IN5O2 and a molecular weight of 515.44 g/mol. Its IUPAC name is 1-[[[N-[2-(3-ethylanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[[[N-[2-(3-ethylanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
PubChem CID111571864
Molecular FormulaC21H34IN5O2
Molecular Weight515.44 g/mol
Exact Mass515.18
IUPAC Name1-[[[N-[2-(3-ethylanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
SMILESCCc1cccc(NC(=O)CN/C(=N/C)NCC2(C(=O)N(C)C)CCCC2)c1.I
InChIInChI=1S/C21H33N5O2.HI/c1-5-16-9-8-10-17(13-16)25-18(27)14-23-20(22-2)24-15-21(11-6-7-12-21)19(28)26(3)4;/h8-10,13H,5-7,11-12,14-15H2,1-4H3,(H,25,27)(H2,22,23,24);1H
InChIKeyUXOMRCHHUSJETM-UHFFFAOYSA-N
XLogP2.62
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-[[[N-[2-(3-ethylanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571865
1-[[[N-[(3-acetamidophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111569529
N,N-dimethyl-1-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111571075
1-[[[N-[(3-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571580
1-[[[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570221
2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111239456
N,N-dimethyl-1-[[[N'-methyl-N-[[3-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111570451
2-(dimethylamino)-N-[3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109469314
4-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111571094
2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide
CID 111624394
N,N-dimethyl-1-[[[N'-methyl-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111572077
1-[[[N-[2-(2,6-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111572184

Frequently Asked Questions

What is the IUPAC name of 1-[[[N-[2-(3-ethylanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The IUPAC name of 1-[[[N-[2-(3-ethylanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (CID 111571864) is 1-[[[N-[2-(3-ethylanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.
What is the SMILES notation for 1-[[[N-[2-(3-ethylanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The canonical SMILES for 1-[[[N-[2-(3-ethylanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is CCc1cccc(NC(=O)CN/C(=N/C)NCC2(C(=O)N(C)C)CCCC2)c1.I.
What is the InChIKey of 1-[[[N-[2-(3-ethylanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The InChIKey is UXOMRCHHUSJETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2.HI/c1-5-16-9-8-10-17(13-16)25-18(27)14-23-20(22-2)24-15-21(11-6-7-12-21)19(28)26(3)4;/h8-10,13H,5-7,11-12,14-15H2,1-4H3,(H,25,27)(H2,22,23,24);1H.
What are the key properties of 1-[[[N-[2-(3-ethylanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
1-[[[N-[2-(3-ethylanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[N-[2-(3-ethylanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is sourced from PubChem (CID 111571864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).