tert-butyl N-[N-[3-[(dimethylamino)methyl]phenyl]-N-ethylcarbamimidoyl]carbamate

C17H28N4O2 — CID 173221239

IUPACtert-butyl N-[N-[3-[(dimethylamino)methyl]phenyl]-N-ethylcarbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(CC)c1cccc(CN(C)C)c1
InChIInChI=1S/C17H28N4O2/c1-7-21(15(18)19-16(22)23-17(2,3)4)14-10-8-9-13(11-14)12-20(5)6/h8-11H,7,12H2,1-6H3,(H2,18,19,22)
InChIKeyHPQAZTHSHPXESJ-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.03
Rot. Bonds4

About tert-butyl N-[N-[3-[(dimethylamino)methyl]phenyl]-N-ethylcarbamimidoyl]carbamate

tert-butyl N-[N-[3-[(dimethylamino)methyl]phenyl]-N-ethylcarbamimidoyl]carbamate (PubChem CID 173221239) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is tert-butyl N-[N-[3-[(dimethylamino)methyl]phenyl]-N-ethylcarbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-[3-[(dimethylamino)methyl]phenyl]-N-ethylcarbamimidoyl]carbamate
PubChem CID173221239
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Nametert-butyl N-[N-[3-[(dimethylamino)methyl]phenyl]-N-ethylcarbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(CC)c1cccc(CN(C)C)c1
InChIInChI=1S/C17H28N4O2/c1-7-21(15(18)19-16(22)23-17(2,3)4)14-10-8-9-13(11-14)12-20(5)6/h8-11H,7,12H2,1-6H3,(H2,18,19,22)
InChIKeyHPQAZTHSHPXESJ-UHFFFAOYSA-N
XLogP3.03
TPSA68.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.03
H-Bond Donors ≤ 52
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-[[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-[(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-[3-(2,2,4,4-tetramethyl-3-phosphonooxypentan-3-yl)phenyl]carbamate
CID 141145649
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-phenylmethoxyethyl)carbamate
CID 141206096
tert-butyl N-(anilinomethyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 139533782
tert-butyl N-[2-[3-[(dimethylamino)methyl]anilino]propyl]carbamate
CID 103388229
tert-butyl N-(3-ethylphenyl)-N-methylcarbamate
CID 167076497
tert-butyl N-[diamino-(3-methylphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 173255746
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(E)-3-naphthalen-1-ylprop-2-enyl]carbamate
CID 138974331
[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-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]carbamate
CID 44817757
3-[[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]methyl]benzoic acid
CID 139983282

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[3-[(dimethylamino)methyl]phenyl]-N-ethylcarbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-[3-[(dimethylamino)methyl]phenyl]-N-ethylcarbamimidoyl]carbamate (CID 173221239) is tert-butyl N-[N-[3-[(dimethylamino)methyl]phenyl]-N-ethylcarbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-[3-[(dimethylamino)methyl]phenyl]-N-ethylcarbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-[3-[(dimethylamino)methyl]phenyl]-N-ethylcarbamimidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)N(CC)c1cccc(CN(C)C)c1.
What is the InChIKey of tert-butyl N-[N-[3-[(dimethylamino)methyl]phenyl]-N-ethylcarbamimidoyl]carbamate?
The InChIKey is HPQAZTHSHPXESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-7-21(15(18)19-16(22)23-17(2,3)4)14-10-8-9-13(11-14)12-20(5)6/h8-11H,7,12H2,1-6H3,(H2,18,19,22).
What are the key properties of tert-butyl N-[N-[3-[(dimethylamino)methyl]phenyl]-N-ethylcarbamimidoyl]carbamate?
tert-butyl N-[N-[3-[(dimethylamino)methyl]phenyl]-N-ethylcarbamimidoyl]carbamate has a molecular weight of 320.44 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-[3-[(dimethylamino)methyl]phenyl]-N-ethylcarbamimidoyl]carbamate is sourced from PubChem (CID 173221239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).