tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate;hydroiodide

C20H35IN4O3 — CID 111828298

IUPACtert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)cc1)NCC(NC(=O)OC(C)(C)C)C(C)C.I
InChIInChI=1S/C20H34N4O3.HI/c1-14(2)17(24-19(25)27-20(3,4)5)13-23-18(21-6)22-12-15-8-10-16(26-7)11-9-15;/h8-11,14,17H,12-13H2,1-7H3,(H,24,25)(H2,21,22,23);1H
InChIKeyXVIWJPZTGGJCPT-UHFFFAOYSA-N
MW506.43 g/mol
LogP3.53
Rot. Bonds7

About tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate;hydroiodide

tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate;hydroiodide (PubChem CID 111828298) has the molecular formula C20H35IN4O3 and a molecular weight of 506.43 g/mol. Its IUPAC name is tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate;hydroiodide
PubChem CID111828298
Molecular FormulaC20H35IN4O3
Molecular Weight506.43 g/mol
Exact Mass506.18
IUPAC Nametert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)cc1)NCC(NC(=O)OC(C)(C)C)C(C)C.I
InChIInChI=1S/C20H34N4O3.HI/c1-14(2)17(24-19(25)27-20(3,4)5)13-23-18(21-6)22-12-15-8-10-16(26-7)11-9-15;/h8-11,14,17H,12-13H2,1-7H3,(H,24,25)(H2,21,22,23);1H
InChIKeyXVIWJPZTGGJCPT-UHFFFAOYSA-N
XLogP3.53
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 53.53
H-Bond Donors ≤ 53
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'}

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Related Compounds

tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate
CID 111828299
tert-butyl N-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide
CID 111762106
tert-butyl N-[3-methyl-1-[(N'-methyl-N-propylcarbamimidoyl)amino]butan-2-yl]carbamate;hydroiodide
CID 111828988
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111177914
1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111710367
tert-butyl N-[1-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate
CID 111826290
tert-butyl N-[1-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-3-methylbutan-2-yl]carbamate;hydroiodide
CID 111826573
tert-butyl N-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-methylbutan-2-yl]carbamate
CID 10544071
N-butan-2-yl-4-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111183764
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978210
tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111233544
1-[[4-(methoxymethyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183623

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate;hydroiodide (CID 111828298) is tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate;hydroiodide is C/N=C(/NCc1ccc(OC)cc1)NCC(NC(=O)OC(C)(C)C)C(C)C.I.
What is the InChIKey of tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate;hydroiodide?
The InChIKey is XVIWJPZTGGJCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3.HI/c1-14(2)17(24-19(25)27-20(3,4)5)13-23-18(21-6)22-12-15-8-10-16(26-7)11-9-15;/h8-11,14,17H,12-13H2,1-7H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate;hydroiodide?
tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate;hydroiodide has a molecular weight of 506.43 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate;hydroiodide is sourced from PubChem (CID 111828298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).