tert-butyl N-(anilinomethyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C18H28N4O4 — CID 139533782

IUPACtert-butyl N-(anilinomethyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(CNc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N4O4/c1-17(2,3)25-15(23)21-14(19)22(16(24)26-18(4,5)6)12-20-13-10-8-7-9-11-13/h7-11,20H,12H2,1-6H3,(H2,19,21,23)
InChIKeyHWEXAFHMKAJVAK-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.75
Rot. Bonds3

About tert-butyl N-(anilinomethyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-(anilinomethyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 139533782) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is tert-butyl N-(anilinomethyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(anilinomethyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID139533782
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Nametert-butyl N-(anilinomethyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(CNc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N4O4/c1-17(2,3)25-15(23)21-14(19)22(16(24)26-18(4,5)6)12-20-13-10-8-7-9-11-13/h7-11,20H,12H2,1-6H3,(H2,19,21,23)
InChIKeyHWEXAFHMKAJVAK-UHFFFAOYSA-N
XLogP3.75
TPSA103.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-phenylmethoxyethyl)carbamate
CID 141206096
tert-butyl N-[(2-methylphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 177409125
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(E)-3-naphthalen-1-ylprop-2-enyl]carbamate
CID 138974331
tert-butyl N-(6-hydroxyhexyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 141206098
tert-butyl N-(5-bromopentyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 173328405
tert-butyl N-(furan-2-yl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 175510299
tert-butyl N-[[2-(benzylamino)-5-[ethyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 172717774
tert-butyl N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-N'-phenylcarbamimidoyl]carbamate
CID 145198541
[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methanol;tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 160602377
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-[3-(phenylmethoxymethyl)phenoxy]propoxy]carbamate
CID 140999461
tert-butyl N-[2-[3-[5-cyano-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]phenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 158390697
tert-butyl N-[2-[2-[2,3-bis[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethoxy]phenyl]-4-cyanophenoxy]ethyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 160679677

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(anilinomethyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-(anilinomethyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 139533782) is tert-butyl N-(anilinomethyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-(anilinomethyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-(anilinomethyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)N(CNc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(anilinomethyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is HWEXAFHMKAJVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4/c1-17(2,3)25-15(23)21-14(19)22(16(24)26-18(4,5)6)12-20-13-10-8-7-9-11-13/h7-11,20H,12H2,1-6H3,(H2,19,21,23).
What are the key properties of tert-butyl N-(anilinomethyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-(anilinomethyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 364.45 g/mol, XLogP of 3.75, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(anilinomethyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 139533782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).