tert-butyl N-[2-[[N'-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

C21H36IN5O3 — CID 111885192

IUPACtert-butyl N-[2-[[N'-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(OC2CCCC2)c1)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C21H35N5O3.HI/c1-5-22-19(24-12-13-25-20(27)29-21(2,3)4)26-15-16-10-11-23-18(14-16)28-17-8-6-7-9-17;/h10-11,14,17H,5-9,12-13,15H2,1-4H3,(H,25,27)(H2,22,24,26);1H
InChIKeyICAFQGLIVLCOTP-UHFFFAOYSA-N
MW533.46 g/mol
LogP3.60
Rot. Bonds8

About tert-butyl N-[2-[[N'-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N'-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111885192) has the molecular formula C21H36IN5O3 and a molecular weight of 533.46 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111885192
Molecular FormulaC21H36IN5O3
Molecular Weight533.46 g/mol
Exact Mass533.19
IUPAC Nametert-butyl N-[2-[[N'-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(OC2CCCC2)c1)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C21H35N5O3.HI/c1-5-22-19(24-12-13-25-20(27)29-21(2,3)4)26-15-16-10-11-23-18(14-16)28-17-8-6-7-9-17;/h10-11,14,17H,5-9,12-13,15H2,1-4H3,(H,25,27)(H2,22,24,26);1H
InChIKeyICAFQGLIVLCOTP-UHFFFAOYSA-N
XLogP3.60
TPSA96.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.46
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze tert-butyl N-[2-[[N'-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide with MolForge

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Related Compounds

2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345484
2-[(2-cyclohexyloxy-4-pyridinyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111896448
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406180
1-cyclopentyl-2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 110989668
2-[(2-cyclohexyloxy-4-pyridinyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896449
tert-butyl N-[3-[[N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886642
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-prop-2-enylguanidine
CID 110979675
1,3-diethyl-2-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine
CID 111179278
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111671871
1-[[[N'-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111572060
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348417
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111699395

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N'-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111885192) is tert-butyl N-[2-[[N'-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N'-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N'-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCN/C(=N\Cc1ccnc(OC2CCCC2)c1)NCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[N'-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is ICAFQGLIVLCOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3.HI/c1-5-22-19(24-12-13-25-20(27)29-21(2,3)4)26-15-16-10-11-23-18(14-16)28-17-8-6-7-9-17;/h10-11,14,17H,5-9,12-13,15H2,1-4H3,(H,25,27)(H2,22,24,26);1H.
What are the key properties of tert-butyl N-[2-[[N'-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N'-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 533.46 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111885192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).