tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[2-(3-iodo-4-methylphenyl)ethyl]carbonimidoyl]carbamate

C20H30IN5O3 — CID 155000335

IUPACtert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[2-(3-iodo-4-methylphenyl)ethyl]carbonimidoyl]carbamate
SMILESCc1ccc(CC/N=C(\NC(=O)OC(C)(C)C)N2CN(C)C(=O)N(C)C2)cc1I
InChIInChI=1S/C20H30IN5O3/c1-14-7-8-15(11-16(14)21)9-10-22-17(23-18(27)29-20(2,3)4)26-12-24(5)19(28)25(6)13-26/h7-8,11H,9-10,12-13H2,1-6H3,(H,22,23,27)
InChIKeyRGPNCKDNAJKKRN-UHFFFAOYSA-N
MW515.40 g/mol
LogP3.24
Rot. Bonds3

About tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[2-(3-iodo-4-methylphenyl)ethyl]carbonimidoyl]carbamate

tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[2-(3-iodo-4-methylphenyl)ethyl]carbonimidoyl]carbamate (PubChem CID 155000335) has the molecular formula C20H30IN5O3 and a molecular weight of 515.40 g/mol. Its IUPAC name is tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[2-(3-iodo-4-methylphenyl)ethyl]carbonimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[2-(3-iodo-4-methylphenyl)ethyl]carbonimidoyl]carbamate
PubChem CID155000335
Molecular FormulaC20H30IN5O3
Molecular Weight515.40 g/mol
Exact Mass515.14
IUPAC Nametert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[2-(3-iodo-4-methylphenyl)ethyl]carbonimidoyl]carbamate
SMILESCc1ccc(CC/N=C(\NC(=O)OC(C)(C)C)N2CN(C)C(=O)N(C)C2)cc1I
InChIInChI=1S/C20H30IN5O3/c1-14-7-8-15(11-16(14)21)9-10-22-17(23-18(27)29-20(2,3)4)26-12-24(5)19(28)25(6)13-26/h7-8,11H,9-10,12-13H2,1-6H3,(H,22,23,27)
InChIKeyRGPNCKDNAJKKRN-UHFFFAOYSA-N
XLogP3.24
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
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-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[(3-fluoro-4-methylphenyl)methyl]carbamate
CID 123782179
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)phenyl]ethyl]carbamimidoyl]carbamate
CID 67719049
4-(3-iodo-4-methylphenyl)butan-2-one
CID 130470899
2-[4-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-3-methylphenyl]ethylcarbamic acid
CID 18622060
tert-butyl 3-(3-iodo-4-methylanilino)azetidine-1-carboxylate
CID 63440330
tert-butyl N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111380547
tert-butyl N-[(E)-C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[2-[3-fluoro-4-(3-iodopropoxy)phenyl]ethyl]carbamate
CID 154628108
tert-butyl 4-[(3-iodo-4-methylanilino)methyl]piperidine-1-carboxylate
CID 103730154
tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[(3-methylphenyl)methyl]carbamate
CID 123567448
tert-butyl N-[N-ethyl-C-(3-hydroxyazetidin-1-yl)carbonimidoyl]carbamate
CID 137402273
tert-butyl N-[2-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108532880
tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate;2-(4-iodophenyl)ethanamine
CID 161470300

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[2-(3-iodo-4-methylphenyl)ethyl]carbonimidoyl]carbamate?
The IUPAC name of tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[2-(3-iodo-4-methylphenyl)ethyl]carbonimidoyl]carbamate (CID 155000335) is tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[2-(3-iodo-4-methylphenyl)ethyl]carbonimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[2-(3-iodo-4-methylphenyl)ethyl]carbonimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[2-(3-iodo-4-methylphenyl)ethyl]carbonimidoyl]carbamate is Cc1ccc(CC/N=C(\NC(=O)OC(C)(C)C)N2CN(C)C(=O)N(C)C2)cc1I.
What is the InChIKey of tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[2-(3-iodo-4-methylphenyl)ethyl]carbonimidoyl]carbamate?
The InChIKey is RGPNCKDNAJKKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30IN5O3/c1-14-7-8-15(11-16(14)21)9-10-22-17(23-18(27)29-20(2,3)4)26-12-24(5)19(28)25(6)13-26/h7-8,11H,9-10,12-13H2,1-6H3,(H,22,23,27).
What are the key properties of tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[2-(3-iodo-4-methylphenyl)ethyl]carbonimidoyl]carbamate?
tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[2-(3-iodo-4-methylphenyl)ethyl]carbonimidoyl]carbamate has a molecular weight of 515.40 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[2-(3-iodo-4-methylphenyl)ethyl]carbonimidoyl]carbamate is sourced from PubChem (CID 155000335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).