tert-butyl N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide

C20H40IN5O3 — CID 111570756

IUPACtert-butyl N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
SMILESCCN(CCN/C(=N\C)NCC1(C(=O)N(C)C)CCCC1)C(=O)OC(C)(C)C.I
InChIInChI=1S/C20H39N5O3.HI/c1-8-25(18(27)28-19(2,3)4)14-13-22-17(21-5)23-15-20(11-9-10-12-20)16(26)24(6)7;/h8-15H2,1-7H3,(H2,21,22,23);1H
InChIKeyDFUUFHPVPKXXOA-UHFFFAOYSA-N
MW525.48 g/mol
LogP2.67
Rot. Bonds7

About tert-butyl N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide

tert-butyl N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide (PubChem CID 111570756) has the molecular formula C20H40IN5O3 and a molecular weight of 525.48 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
PubChem CID111570756
Molecular FormulaC20H40IN5O3
Molecular Weight525.48 g/mol
Exact Mass525.22
IUPAC Nametert-butyl N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
SMILESCCN(CCN/C(=N\C)NCC1(C(=O)N(C)C)CCCC1)C(=O)OC(C)(C)C.I
InChIInChI=1S/C20H39N5O3.HI/c1-8-25(18(27)28-19(2,3)4)14-13-22-17(21-5)23-15-20(11-9-10-12-20)16(26)24(6)7;/h8-15H2,1-7H3,(H2,21,22,23);1H
InChIKeyDFUUFHPVPKXXOA-UHFFFAOYSA-N
XLogP2.67
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.48
LogP ≤ 52.67
H-Bond Donors ≤ 52
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'}

Analyze tert-butyl N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide with MolForge

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Related Compounds

1-[[[N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570372
1-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571750
1-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111569576
tert-butyl N-ethyl-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 110982138
1-[[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111569570
1-[[[N-(2,2-dimethylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 119140423
1-[[[N-[2-[cyclohexyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571562
N,N-dimethyl-1-[[(N'-methyl-N-prop-2-ynylcarbamimidoyl)amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111570750
N,N-dimethyl-1-[[[N'-methyl-N-[3-oxo-3-(propylamino)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111569444
N,N-dimethyl-1-[[[N'-methyl-N-[(1-methylcyclopropyl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 119161669
tert-butyl N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109391805
tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate
CID 111385136

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide (CID 111570756) is tert-butyl N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide is CCN(CCN/C(=N\C)NCC1(C(=O)N(C)C)CCCC1)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide?
The InChIKey is DFUUFHPVPKXXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O3.HI/c1-8-25(18(27)28-19(2,3)4)14-13-22-17(21-5)23-15-20(11-9-10-12-20)16(26)24(6)7;/h8-15H2,1-7H3,(H2,21,22,23);1H.
What are the key properties of tert-butyl N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide?
tert-butyl N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide has a molecular weight of 525.48 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide is sourced from PubChem (CID 111570756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).