tert-butyl N-(4-ethylphenyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C19H29N3O4 — CID 68781592

IUPACtert-butyl N-(4-ethylphenyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCCc1ccc(N(C(=O)OC(C)(C)C)C(N)=NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H29N3O4/c1-8-13-9-11-14(12-10-13)22(17(24)26-19(5,6)7)15(20)21-16(23)25-18(2,3)4/h9-12H,8H2,1-7H3,(H2,20,21,23)
InChIKeyCBJSJHFCHRJJSV-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.24
Rot. Bonds2

About tert-butyl N-(4-ethylphenyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-(4-ethylphenyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 68781592) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is tert-butyl N-(4-ethylphenyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-ethylphenyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID68781592
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Nametert-butyl N-(4-ethylphenyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCCc1ccc(N(C(=O)OC(C)(C)C)C(N)=NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H29N3O4/c1-8-13-9-11-14(12-10-13)22(17(24)26-19(5,6)7)15(20)21-16(23)25-18(2,3)4/h9-12H,8H2,1-7H3,(H2,20,21,23)
InChIKeyCBJSJHFCHRJJSV-UHFFFAOYSA-N
XLogP4.24
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.24
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'}

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Related Compounds

tert-butyl N-[4-(hydroxymethyl)phenyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 90688542
tert-butyl (NZ)-N-[amino-(4-ethylphenyl)methylidene]carbamate
CID 82480274
tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 57187830
tert-butyl N-[(2S)-butan-2-yl]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 10947006
tert-butyl N-[3-[hydroxy(2H-tetrazol-5-yl)methyl]phenyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 67373814
tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 59470546
ethyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate
CID 54312800
tert-butyl N-[4-(dimethylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134129739
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]-N-(3-phenylpropyl)carbamate
CID 91003873
tert-butyl N-amino-N-[4-(hydroxymethyl)phenyl]carbamate
CID 101478872
tert-butyl N-ethyl-N-[4-(hydroxymethyl)phenyl]carbamate
CID 69212492
tert-butyl N-[4-(aminomethyl)phenyl]-N-propylcarbamate
CID 43275716

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-ethylphenyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-(4-ethylphenyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 68781592) is tert-butyl N-(4-ethylphenyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-(4-ethylphenyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-(4-ethylphenyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CCc1ccc(N(C(=O)OC(C)(C)C)C(N)=NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-(4-ethylphenyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is CBJSJHFCHRJJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-8-13-9-11-14(12-10-13)22(17(24)26-19(5,6)7)15(20)21-16(23)25-18(2,3)4/h9-12H,8H2,1-7H3,(H2,20,21,23).
What are the key properties of tert-butyl N-(4-ethylphenyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-(4-ethylphenyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 363.46 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-ethylphenyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 68781592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).