tert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate

C22H36N4O3 — CID 109385151

IUPACtert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate
SMILESC/N=C(/NCc1ccc(CN(C)C(=O)OC(C)(C)C)cc1)N(C)CC1CCOC1
InChIInChI=1S/C22H36N4O3/c1-22(2,3)29-21(27)26(6)14-18-9-7-17(8-10-18)13-24-20(23-4)25(5)15-19-11-12-28-16-19/h7-10,19H,11-16H2,1-6H3,(H,23,24)
InChIKeyJYBRNMQFOHVQBQ-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.10
Rot. Bonds6

About tert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate (PubChem CID 109385151) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is tert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate
PubChem CID109385151
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Nametert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate
SMILESC/N=C(/NCc1ccc(CN(C)C(=O)OC(C)(C)C)cc1)N(C)CC1CCOC1
InChIInChI=1S/C22H36N4O3/c1-22(2,3)29-21(27)26(6)14-18-9-7-17(8-10-18)13-24-20(23-4)25(5)15-19-11-12-28-16-19/h7-10,19H,11-16H2,1-6H3,(H,23,24)
InChIKeyJYBRNMQFOHVQBQ-UHFFFAOYSA-N
XLogP3.10
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.10
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate (CID 109385151) is tert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate is C/N=C(/NCc1ccc(CN(C)C(=O)OC(C)(C)C)cc1)N(C)CC1CCOC1.
What is the InChIKey of tert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate?
The InChIKey is JYBRNMQFOHVQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-22(2,3)29-21(27)26(6)14-18-9-7-17(8-10-18)13-24-20(23-4)25(5)15-19-11-12-28-16-19/h7-10,19H,11-16H2,1-6H3,(H,23,24).
What are the key properties of tert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate has a molecular weight of 404.56 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 109385151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).