2-methylpropyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate

C18H27N3O4 — CID 153286766

IUPAC2-methylpropyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCC(C)C)c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27N3O4/c1-12(2)11-24-17(23)21-15(19)14-8-6-13(7-9-14)10-20-16(22)25-18(3,4)5/h6-9,12H,10-11H2,1-5H3,(H,20,22)(H2,19,21,23)
InChIKeyGWFYSUBSWUFIQA-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.42
Rot. Bonds5

About 2-methylpropyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate

2-methylpropyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate (PubChem CID 153286766) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-methylpropyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate
PubChem CID153286766
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name2-methylpropyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCC(C)C)c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27N3O4/c1-12(2)11-24-17(23)21-15(19)14-8-6-13(7-9-14)10-20-16(22)25-18(3,4)5/h6-9,12H,10-11H2,1-5H3,(H,20,22)(H2,19,21,23)
InChIKeyGWFYSUBSWUFIQA-UHFFFAOYSA-N
XLogP3.42
TPSA100.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-[(2-methylpropoxycarbonylamino)methyl]benzoic acid
CID 43176413
benzyl N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;benzyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate
CID 158444700
tert-butyl N-[[4-(2,3-dimethylbutanoyl)phenyl]methyl]carbamate
CID 139474554
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
tert-butyl N-[[4-[(3-methylbutylamino)methyl]phenyl]methyl]carbamate
CID 107244304
carbamimidoyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]azanium;hydrochloride
CID 22141501
tert-butyl N-[4-(1-aminooxy-3-hydroxypropan-2-yl)oxybenzenecarboximidoyl]carbamate
CID 140666100
tert-butyl N-[[4-(methylsulfinimidoyl)phenyl]methyl]carbamate
CID 170764459
2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]propanoic acid
CID 107244230
tert-butyl N-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]methyl]carbamate
CID 58495494
tert-butyl N-[[4-(aminosulfanylamino)phenyl]methyl]carbamate
CID 142539793
tert-butyl N-[[4-[(trifluoromethylamino)carbamoyl]phenyl]methyl]carbamate
CID 146685470

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate?
The IUPAC name of 2-methylpropyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate (CID 153286766) is 2-methylpropyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OCC(C)C)c1ccc(CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 2-methylpropyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate?
The InChIKey is GWFYSUBSWUFIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-12(2)11-24-17(23)21-15(19)14-8-6-13(7-9-14)10-20-16(22)25-18(3,4)5/h6-9,12H,10-11H2,1-5H3,(H,20,22)(H2,19,21,23).
What are the key properties of 2-methylpropyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate?
2-methylpropyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate has a molecular weight of 349.43 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 153286766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).