tert-butyl N-[[4-(cyanomethylcarbamoyl)phenyl]methyl]-N-methylcarbamate

C16H21N3O3 — CID 20601543

IUPACtert-butyl N-[[4-(cyanomethylcarbamoyl)phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(C(=O)NCC#N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H21N3O3/c1-16(2,3)22-15(21)19(4)11-12-5-7-13(8-6-12)14(20)18-10-9-17/h5-8H,10-11H2,1-4H3,(H,18,20)
InChIKeyNRMPKHPDVOUJGZ-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.31
Rot. Bonds4

About tert-butyl N-[[4-(cyanomethylcarbamoyl)phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[4-(cyanomethylcarbamoyl)phenyl]methyl]-N-methylcarbamate (PubChem CID 20601543) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl N-[[4-(cyanomethylcarbamoyl)phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(cyanomethylcarbamoyl)phenyl]methyl]-N-methylcarbamate
PubChem CID20601543
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Nametert-butyl N-[[4-(cyanomethylcarbamoyl)phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(C(=O)NCC#N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H21N3O3/c1-16(2,3)22-15(21)19(4)11-12-5-7-13(8-6-12)14(20)18-10-9-17/h5-8H,10-11H2,1-4H3,(H,18,20)
InChIKeyNRMPKHPDVOUJGZ-UHFFFAOYSA-N
XLogP2.31
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
methyl 3-methyl-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]butanoate
CID 177063985
tert-butyl N-[[4-[[(5-cyanothiophen-2-yl)methylamino]methyl]phenyl]methyl]-N-methylcarbamate
CID 166200557
methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58338883
tert-butyl N-[[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]methyl]-N-methylcarbamate
CID 178084259
tert-butyl N-[[3-[(4-benzamidobenzoyl)amino]phenyl]methyl]-N-methylcarbamate
CID 55647395
tert-butyl N-ethyl-N-[[4-[methoxy(methyl)carbamoyl]phenyl]methyl]carbamate
CID 87418131
methyl 2-amino-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58018330
tert-butyl N-methyl-N-[3-[(4-nitrobenzoyl)amino]propyl]carbamate
CID 47028678
chloro-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]-sulfanylidenephosphanium
CID 171418956
methyl 3-(cyanomethyl)-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate
CID 176684196
tert-butyl N-[(6-amino-3-pyridinyl)methyl]-N-methylcarbamate
CID 164526047

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(cyanomethylcarbamoyl)phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[4-(cyanomethylcarbamoyl)phenyl]methyl]-N-methylcarbamate (CID 20601543) is tert-butyl N-[[4-(cyanomethylcarbamoyl)phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-(cyanomethylcarbamoyl)phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-(cyanomethylcarbamoyl)phenyl]methyl]-N-methylcarbamate is CN(Cc1ccc(C(=O)NCC#N)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-(cyanomethylcarbamoyl)phenyl]methyl]-N-methylcarbamate?
The InChIKey is NRMPKHPDVOUJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-16(2,3)22-15(21)19(4)11-12-5-7-13(8-6-12)14(20)18-10-9-17/h5-8H,10-11H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[[4-(cyanomethylcarbamoyl)phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-(cyanomethylcarbamoyl)phenyl]methyl]-N-methylcarbamate has a molecular weight of 303.36 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(cyanomethylcarbamoyl)phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 20601543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).