tert-butyl N-[[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]acetyl]amino]carbamate

C22H24N2O3 — CID 58181285

IUPACtert-butyl N-[[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]acetyl]amino]carbamate
SMILESCc1ccc(C#Cc2ccc(CC(=O)NNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C22H24N2O3/c1-16-5-7-17(8-6-16)9-10-18-11-13-19(14-12-18)15-20(25)23-24-21(26)27-22(2,3)4/h5-8,11-14H,15H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyVPAHLYICJNBKIQ-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.49
Rot. Bonds2

About tert-butyl N-[[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]acetyl]amino]carbamate

tert-butyl N-[[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]acetyl]amino]carbamate (PubChem CID 58181285) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is tert-butyl N-[[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]acetyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]acetyl]amino]carbamate
PubChem CID58181285
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Nametert-butyl N-[[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]acetyl]amino]carbamate
SMILESCc1ccc(C#Cc2ccc(CC(=O)NNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C22H24N2O3/c1-16-5-7-17(8-6-16)9-10-18-11-13-19(14-12-18)15-20(25)23-24-21(26)27-22(2,3)4/h5-8,11-14H,15H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyVPAHLYICJNBKIQ-UHFFFAOYSA-N
XLogP3.49
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamate
CID 2219793
tert-butyl 4-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-oxoethyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 58181310
tert-butyl N-[(4-methylphenyl)methylsulfonyl]carbamate
CID 159326280
tert-butyl N-[[1-amino-2-(4-methylphenyl)ethylidene]amino]carbamate
CID 57366789
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl N-[2-(4-prop-1-ynylphenyl)ethyl]carbamate
CID 126716853
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate
CID 121231499
tert-butyl (4-methylphenyl)methyl carbonate
CID 25140703
N'-[2-(4-ethylphenoxy)acetyl]-2-(4-methylphenyl)acetohydrazide
CID 9324281
tert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate
CID 138645608
tert-butyl N-[[(Z)-1-phenylbut-2-en-2-yl]amino]carbamate
CID 21186039
methane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162046424

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]acetyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]acetyl]amino]carbamate (CID 58181285) is tert-butyl N-[[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]acetyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]acetyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]acetyl]amino]carbamate is Cc1ccc(C#Cc2ccc(CC(=O)NNC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl N-[[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]acetyl]amino]carbamate?
The InChIKey is VPAHLYICJNBKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-16-5-7-17(8-6-16)9-10-18-11-13-19(14-12-18)15-20(25)23-24-21(26)27-22(2,3)4/h5-8,11-14H,15H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of tert-butyl N-[[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]acetyl]amino]carbamate?
tert-butyl N-[[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]acetyl]amino]carbamate has a molecular weight of 364.45 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]acetyl]amino]carbamate is sourced from PubChem (CID 58181285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).