tert-butyl N-[N-(3-cyanophenyl)-C-methylcarbonimidoyl]carbamate

C14H17N3O2 — CID 137215069

IUPACtert-butyl N-[N-(3-cyanophenyl)-C-methylcarbonimidoyl]carbamate
SMILESC/C(=N\c1cccc(C#N)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H17N3O2/c1-10(17-13(18)19-14(2,3)4)16-12-7-5-6-11(8-12)9-15/h5-8H,1-4H3,(H,16,17,18)
InChIKeyIBUFKCFRCHQQCC-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.13
Rot. Bonds1

About tert-butyl N-[N-(3-cyanophenyl)-C-methylcarbonimidoyl]carbamate

tert-butyl N-[N-(3-cyanophenyl)-C-methylcarbonimidoyl]carbamate (PubChem CID 137215069) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is tert-butyl N-[N-(3-cyanophenyl)-C-methylcarbonimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-(3-cyanophenyl)-C-methylcarbonimidoyl]carbamate
PubChem CID137215069
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Nametert-butyl N-[N-(3-cyanophenyl)-C-methylcarbonimidoyl]carbamate
SMILESC/C(=N\c1cccc(C#N)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H17N3O2/c1-10(17-13(18)19-14(2,3)4)16-12-7-5-6-11(8-12)9-15/h5-8H,1-4H3,(H,16,17,18)
InChIKeyIBUFKCFRCHQQCC-UHFFFAOYSA-N
XLogP3.13
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.13
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'}

Analyze tert-butyl N-[N-(3-cyanophenyl)-C-methylcarbonimidoyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]-2-methylpropan-2-yl]carbamate
CID 103921714
tert-butyl N-[1-(3-cyanophenyl)-2-hydroxyethyl]carbamate
CID 22134967
tert-butyl N-[N-(3-amino-5-methoxyphenyl)-C-methylcarbonimidoyl]carbamate
CID 137215061
tert-butyl N-[1-(3-cyanophenyl)-3-oxopropyl]carbamate
CID 91126844
tert-butyl N-[N'-[2-[2-[2,3-bis[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]phenyl]-4-cyanophenoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 89198862
tert-butyl N-[5-(3-cyanoanilino)-2-pyridinyl]carbamate
CID 113037201
tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]propan-2-yl]carbamate
CID 102794771
tert-butyl N-(2-amino-5-cyanophenyl)carbamate
CID 18545768
tert-butyl N-[[3-(5-cyano-2-methoxyphenyl)phenyl]methyl]carbamate
CID 86607705
tert-butyl N-[2-[(3-cyanophenyl)methylamino]cyclopropyl]carbamate
CID 107238080
[4-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid
CID 142785533
N,N'-bis(3-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970159

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-(3-cyanophenyl)-C-methylcarbonimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-(3-cyanophenyl)-C-methylcarbonimidoyl]carbamate (CID 137215069) is tert-butyl N-[N-(3-cyanophenyl)-C-methylcarbonimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-(3-cyanophenyl)-C-methylcarbonimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-(3-cyanophenyl)-C-methylcarbonimidoyl]carbamate is C/C(=N\c1cccc(C#N)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N-(3-cyanophenyl)-C-methylcarbonimidoyl]carbamate?
The InChIKey is IBUFKCFRCHQQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10(17-13(18)19-14(2,3)4)16-12-7-5-6-11(8-12)9-15/h5-8H,1-4H3,(H,16,17,18).
What are the key properties of tert-butyl N-[N-(3-cyanophenyl)-C-methylcarbonimidoyl]carbamate?
tert-butyl N-[N-(3-cyanophenyl)-C-methylcarbonimidoyl]carbamate has a molecular weight of 259.31 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-(3-cyanophenyl)-C-methylcarbonimidoyl]carbamate is sourced from PubChem (CID 137215069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).