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

C23H33IN4O3 — CID 111762106

IUPACtert-butyl N-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)cc1)NCC(NC(=O)OC(C)(C)C)c1ccccc1.I
InChIInChI=1S/C23H32N4O3.HI/c1-23(2,3)30-22(28)27-20(18-9-7-6-8-10-18)16-26-21(24-4)25-15-17-11-13-19(29-5)14-12-17;/h6-14,20H,15-16H2,1-5H3,(H,27,28)(H2,24,25,26);1H
InChIKeyUVFKIDSMQVYUNV-UHFFFAOYSA-N
MW540.45 g/mol
LogP4.24
Rot. Bonds7

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

tert-butyl N-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide (PubChem CID 111762106) has the molecular formula C23H33IN4O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide
PubChem CID111762106
Molecular FormulaC23H33IN4O3
Molecular Weight540.45 g/mol
Exact Mass540.16
IUPAC Nametert-butyl N-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)cc1)NCC(NC(=O)OC(C)(C)C)c1ccccc1.I
InChIInChI=1S/C23H32N4O3.HI/c1-23(2,3)30-22(28)27-20(18-9-7-6-8-10-18)16-26-21(24-4)25-15-17-11-13-19(29-5)14-12-17;/h6-14,20H,15-16H2,1-5H3,(H,27,28)(H2,24,25,26);1H
InChIKeyUVFKIDSMQVYUNV-UHFFFAOYSA-N
XLogP4.24
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.45
LogP ≤ 54.24
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;hydroiodide
CID 111828298
tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate
CID 111828299
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-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-1-phenylethyl]carbamate;hydroiodide
CID 111759588
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide
CID 109430742
methyl N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111342240
tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 146265928
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-[3-[(N-benzyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110954938
2-[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111010671

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide (CID 111762106) is tert-butyl N-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide is C/N=C(/NCc1ccc(OC)cc1)NCC(NC(=O)OC(C)(C)C)c1ccccc1.I.
What is the InChIKey of tert-butyl N-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide?
The InChIKey is UVFKIDSMQVYUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3.HI/c1-23(2,3)30-22(28)27-20(18-9-7-6-8-10-18)16-26-21(24-4)25-15-17-11-13-19(29-5)14-12-17;/h6-14,20H,15-16H2,1-5H3,(H,27,28)(H2,24,25,26);1H.
What are the key properties of tert-butyl N-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide is sourced from PubChem (CID 111762106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).