tert-butyl N-[2-(butanoylamino)phenyl]iminocarbamate

C15H21N3O3 — CID 122376038

IUPACtert-butyl N-[2-(butanoylamino)phenyl]iminocarbamate
SMILESCCCC(=O)Nc1ccccc1/N=N/C(=O)OC(C)(C)C
InChIInChI=1S/C15H21N3O3/c1-5-8-13(19)16-11-9-6-7-10-12(11)17-18-14(20)21-15(2,3)4/h6-7,9-10H,5,8H2,1-4H3,(H,16,19)/b18-17+
InChIKeyMRAWRCFALBSRRZ-ISLYRVAYSA-N
MW291.35 g/mol
LogP4.44
Rot. Bonds4

About tert-butyl N-[2-(butanoylamino)phenyl]iminocarbamate

tert-butyl N-[2-(butanoylamino)phenyl]iminocarbamate (PubChem CID 122376038) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl N-[2-(butanoylamino)phenyl]iminocarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(butanoylamino)phenyl]iminocarbamate
PubChem CID122376038
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nametert-butyl N-[2-(butanoylamino)phenyl]iminocarbamate
SMILESCCCC(=O)Nc1ccccc1/N=N/C(=O)OC(C)(C)C
InChIInChI=1S/C15H21N3O3/c1-5-8-13(19)16-11-9-6-7-10-12(11)17-18-14(20)21-15(2,3)4/h6-7,9-10H,5,8H2,1-4H3,(H,16,19)/b18-17+
InChIKeyMRAWRCFALBSRRZ-ISLYRVAYSA-N
XLogP4.44
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2-benzamidophenyl)iminocarbamate
CID 135025532
ethane;N-(2-hydroxyphenyl)butanamide
CID 142538893
N-(2-bromophenyl)butanamide
CID 732405
N-(2-fluorophenyl)butanamide
CID 849021
N-[2-(bromomethyl)phenyl]butanamide
CID 70105715
N-[2-[3,5-bis[2-(butanoylamino)phenyl]phenyl]phenyl]butanamide
CID 102081724
N-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]butanamide
CID 91566121
N-[2-[(2-phenylsulfanylacetyl)amino]phenyl]butanamide
CID 895128
N-[3-(butanoylamino)-4-phenyldiazenylphenyl]butanamide
CID 4526974
N-[2-[(E)-hex-1-enyl]phenyl]butanamide
CID 173339802
N-[2-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]butanamide
CID 974708
N-[2-(1-hydroxyethyl)phenyl]butanamide
CID 43508507

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(butanoylamino)phenyl]iminocarbamate?
The IUPAC name of tert-butyl N-[2-(butanoylamino)phenyl]iminocarbamate (CID 122376038) is tert-butyl N-[2-(butanoylamino)phenyl]iminocarbamate.
What is the SMILES notation for tert-butyl N-[2-(butanoylamino)phenyl]iminocarbamate?
The canonical SMILES for tert-butyl N-[2-(butanoylamino)phenyl]iminocarbamate is CCCC(=O)Nc1ccccc1/N=N/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(butanoylamino)phenyl]iminocarbamate?
The InChIKey is MRAWRCFALBSRRZ-ISLYRVAYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-5-8-13(19)16-11-9-6-7-10-12(11)17-18-14(20)21-15(2,3)4/h6-7,9-10H,5,8H2,1-4H3,(H,16,19)/b18-17+.
What are the key properties of tert-butyl N-[2-(butanoylamino)phenyl]iminocarbamate?
tert-butyl N-[2-(butanoylamino)phenyl]iminocarbamate has a molecular weight of 291.35 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(butanoylamino)phenyl]iminocarbamate is sourced from PubChem (CID 122376038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).