tert-butyl N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-1-phenylethyl]carbamate;hydroiodide

C20H33IN4O2 — CID 111759588

IUPACtert-butyl N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-1-phenylethyl]carbamate;hydroiodide
SMILESC/N=C(\NCC(NC(=O)OC(C)(C)C)c1ccccc1)NC1CCCC1.I
InChIInChI=1S/C20H32N4O2.HI/c1-20(2,3)26-19(25)24-17(15-10-6-5-7-11-15)14-22-18(21-4)23-16-12-8-9-13-16;/h5-7,10-11,16-17H,8-9,12-14H2,1-4H3,(H,24,25)(H2,21,22,23);1H
InChIKeyYBTYHGKUCAJFLC-UHFFFAOYSA-N
MW488.41 g/mol
LogP3.98
Rot. Bonds5

About tert-butyl N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-1-phenylethyl]carbamate;hydroiodide

tert-butyl N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-1-phenylethyl]carbamate;hydroiodide (PubChem CID 111759588) has the molecular formula C20H33IN4O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is tert-butyl N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-1-phenylethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-1-phenylethyl]carbamate;hydroiodide
PubChem CID111759588
Molecular FormulaC20H33IN4O2
Molecular Weight488.41 g/mol
Exact Mass488.16
IUPAC Nametert-butyl N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-1-phenylethyl]carbamate;hydroiodide
SMILESC/N=C(\NCC(NC(=O)OC(C)(C)C)c1ccccc1)NC1CCCC1.I
InChIInChI=1S/C20H32N4O2.HI/c1-20(2,3)26-19(25)24-17(15-10-6-5-7-11-15)14-22-18(21-4)23-16-12-8-9-13-16;/h5-7,10-11,16-17H,8-9,12-14H2,1-4H3,(H,24,25)(H2,21,22,23);1H
InChIKeyYBTYHGKUCAJFLC-UHFFFAOYSA-N
XLogP3.98
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 53.98
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

tert-butyl N-[2-(cyclopentylamino)-1-phenylethyl]carbamate
CID 103700824
tert-butyl N-[1-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-3-methylbutan-2-yl]carbamate;hydroiodide
CID 111826573
tert-butyl N-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide
CID 111762106
tert-butyl N-[3-(cyclobutylamino)-1-phenylpropyl]carbamate
CID 107256614
tert-butyl N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide
CID 111760184
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
tert-butyl N-[2-[(2-methylcyclopentyl)amino]-1-phenylethyl]carbamate
CID 103748481
1-cyclopentyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 110991267
tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide
CID 111760340
tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110992749
tert-butyl N-[2-(oxolan-3-ylamino)-1-phenylethyl]carbamate
CID 103748482
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-1-phenylethyl]carbamate
CID 109384537

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-1-phenylethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-1-phenylethyl]carbamate;hydroiodide (CID 111759588) is tert-butyl N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-1-phenylethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-1-phenylethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-1-phenylethyl]carbamate;hydroiodide is C/N=C(\NCC(NC(=O)OC(C)(C)C)c1ccccc1)NC1CCCC1.I.
What is the InChIKey of tert-butyl N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-1-phenylethyl]carbamate;hydroiodide?
The InChIKey is YBTYHGKUCAJFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.HI/c1-20(2,3)26-19(25)24-17(15-10-6-5-7-11-15)14-22-18(21-4)23-16-12-8-9-13-16;/h5-7,10-11,16-17H,8-9,12-14H2,1-4H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of tert-butyl N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-1-phenylethyl]carbamate;hydroiodide?
tert-butyl N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-1-phenylethyl]carbamate;hydroiodide has a molecular weight of 488.41 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-1-phenylethyl]carbamate;hydroiodide is sourced from PubChem (CID 111759588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).