tert-butyl N-[2-(4-isocyano-2-methoxyanilino)ethyl]carbamate

C15H21N3O3 — CID 171735335

IUPACtert-butyl N-[2-(4-isocyano-2-methoxyanilino)ethyl]carbamate
SMILES[C-]#[N+]c1ccc(NCCNC(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C15H21N3O3/c1-15(2,3)21-14(19)18-9-8-17-12-7-6-11(16-4)10-13(12)20-5/h6-7,10,17H,8-9H2,1-3,5H3,(H,18,19)
InChIKeyZSKCXSISHULDEW-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.18
Rot. Bonds5

About tert-butyl N-[2-(4-isocyano-2-methoxyanilino)ethyl]carbamate

tert-butyl N-[2-(4-isocyano-2-methoxyanilino)ethyl]carbamate (PubChem CID 171735335) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl N-[2-(4-isocyano-2-methoxyanilino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-isocyano-2-methoxyanilino)ethyl]carbamate
PubChem CID171735335
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nametert-butyl N-[2-(4-isocyano-2-methoxyanilino)ethyl]carbamate
SMILES[C-]#[N+]c1ccc(NCCNC(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C15H21N3O3/c1-15(2,3)21-14(19)18-9-8-17-12-7-6-11(16-4)10-13(12)20-5/h6-7,10,17H,8-9H2,1-3,5H3,(H,18,19)
InChIKeyZSKCXSISHULDEW-UHFFFAOYSA-N
XLogP3.18
TPSA63.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[2-(2-bromo-5-methoxyanilino)ethyl]carbamate
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tert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate
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tert-butyl N-[2-[(5-amino-2-methoxybenzoyl)amino]ethyl]carbamate
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tert-butyl N-[3-(5-chloro-2,4-dimethoxyanilino)propyl]carbamate
CID 103821609
tert-butyl N-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]carbamate
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tert-butyl N-[2-(4-ethoxy-3-methoxyanilino)ethyl]carbamate
CID 103717280
tert-butyl N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]carbamate
CID 75526718
tert-butyl N-[2-(4-methoxyanilino)ethyl]carbamate
CID 112689424
tert-butyl N-[2-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]carbamate
CID 115748753
methyl 3-methoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate
CID 138683323

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-isocyano-2-methoxyanilino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-isocyano-2-methoxyanilino)ethyl]carbamate (CID 171735335) is tert-butyl N-[2-(4-isocyano-2-methoxyanilino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-isocyano-2-methoxyanilino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-isocyano-2-methoxyanilino)ethyl]carbamate is [C-]#[N+]c1ccc(NCCNC(=O)OC(C)(C)C)c(OC)c1.
What is the InChIKey of tert-butyl N-[2-(4-isocyano-2-methoxyanilino)ethyl]carbamate?
The InChIKey is ZSKCXSISHULDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-15(2,3)21-14(19)18-9-8-17-12-7-6-11(16-4)10-13(12)20-5/h6-7,10,17H,8-9H2,1-3,5H3,(H,18,19).
What are the key properties of tert-butyl N-[2-(4-isocyano-2-methoxyanilino)ethyl]carbamate?
tert-butyl N-[2-(4-isocyano-2-methoxyanilino)ethyl]carbamate has a molecular weight of 291.35 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-isocyano-2-methoxyanilino)ethyl]carbamate is sourced from PubChem (CID 171735335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).