tert-butyl N-[2-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

C16H33IN4O3 — CID 111999128

IUPACtert-butyl N-[2-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC1(O)CCCC1)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C16H32N4O3.HI/c1-5-17-13(20-12-16(22)8-6-7-9-16)18-10-11-19-14(21)23-15(2,3)4;/h22H,5-12H2,1-4H3,(H,19,21)(H2,17,18,20);1H
InChIKeyCUCKWRGTQACVAM-UHFFFAOYSA-N
MW456.37 g/mol
LogP1.99
Rot. Bonds6

About tert-butyl N-[2-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111999128) has the molecular formula C16H33IN4O3 and a molecular weight of 456.37 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111999128
Molecular FormulaC16H33IN4O3
Molecular Weight456.37 g/mol
Exact Mass456.16
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC1(O)CCCC1)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C16H32N4O3.HI/c1-5-17-13(20-12-16(22)8-6-7-9-16)18-10-11-19-14(21)23-15(2,3)4;/h22H,5-12H2,1-4H3,(H,19,21)(H2,17,18,20);1H
InChIKeyCUCKWRGTQACVAM-UHFFFAOYSA-N
XLogP1.99
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 51.99
H-Bond Donors ≤ 54
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

tert-butyl N-[2-[[N-ethyl-N'-[2-(ethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884002
tert-butyl N-[2-[[N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111690097
1-(cyclopropylmethyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111998574
tert-butyl N-[2-[[N'-(2-acetamidoethyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884006
tert-butyl 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465796
tert-butyl N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111129883
tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111321005
tert-butyl N-[2-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111884531
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404749
tert-butyl N-[2-[[N'-[2-(2,2-dimethylpropanoylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111884011
tert-butyl N-[2-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]ethyl]carbamate
CID 111891859
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111987084

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111999128) is tert-butyl N-[2-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCN/C(=N\CC1(O)CCCC1)NCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is CUCKWRGTQACVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O3.HI/c1-5-17-13(20-12-16(22)8-6-7-9-16)18-10-11-19-14(21)23-15(2,3)4;/h22H,5-12H2,1-4H3,(H,19,21)(H2,17,18,20);1H.
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 456.37 g/mol, XLogP of 1.99, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111999128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).