tert-butyl N-(3-butyl-4-hex-1-ynylphenyl)-N-methylcarbamate

C22H33NO2 — CID 10783620

IUPACtert-butyl N-(3-butyl-4-hex-1-ynylphenyl)-N-methylcarbamate
SMILESCCCCC#Cc1ccc(N(C)C(=O)OC(C)(C)C)cc1CCCC
InChIInChI=1S/C22H33NO2/c1-7-9-11-12-14-18-15-16-20(17-19(18)13-10-8-2)23(6)21(24)25-22(3,4)5/h15-17H,7-11,13H2,1-6H3
InChIKeyARXOYGGCVWONCZ-UHFFFAOYSA-N
MW343.51 g/mol
LogP5.94
Rot. Bonds6

About tert-butyl N-(3-butyl-4-hex-1-ynylphenyl)-N-methylcarbamate

tert-butyl N-(3-butyl-4-hex-1-ynylphenyl)-N-methylcarbamate (PubChem CID 10783620) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is tert-butyl N-(3-butyl-4-hex-1-ynylphenyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(3-butyl-4-hex-1-ynylphenyl)-N-methylcarbamate
PubChem CID10783620
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Nametert-butyl N-(3-butyl-4-hex-1-ynylphenyl)-N-methylcarbamate
SMILESCCCCC#Cc1ccc(N(C)C(=O)OC(C)(C)C)cc1CCCC
InChIInChI=1S/C22H33NO2/c1-7-9-11-12-14-18-15-16-20(17-19(18)13-10-8-2)23(6)21(24)25-22(3,4)5/h15-17H,7-11,13H2,1-6H3
InChIKeyARXOYGGCVWONCZ-UHFFFAOYSA-N
XLogP5.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 10752845
3-(2-hex-1-ynyl-5-methoxyphenyl)-N,N-dimethylpropan-1-amine
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tert-butyl N-(4-but-1-en-2-ylphenyl)-N-methylcarbamate
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tert-butyl N-(3-ethylphenyl)-N-methylcarbamate
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tert-butyl N-(4-fluoro-2-hex-1-ynylphenyl)carbamate
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tert-butyl N-[4-(hydroxymethyl)phenyl]-N-methylcarbamate
CID 25187106
tert-butyl N-(1H-indol-5-yl)-N-methylcarbamate
CID 121004439
tert-butyl N-[4-hydroxy-3-(trifluoromethyl)phenyl]-N-methylcarbamate
CID 174502211
tert-butyl N-(4-butoxy-2-chlorophenyl)-N-methylcarbamate
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4-hex-1-ynyl-3-methoxybenzoic acid
CID 68567849
ethyl 2-[2-fluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]acetate
CID 69220603

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-butyl-4-hex-1-ynylphenyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(3-butyl-4-hex-1-ynylphenyl)-N-methylcarbamate (CID 10783620) is tert-butyl N-(3-butyl-4-hex-1-ynylphenyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(3-butyl-4-hex-1-ynylphenyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(3-butyl-4-hex-1-ynylphenyl)-N-methylcarbamate is CCCCC#Cc1ccc(N(C)C(=O)OC(C)(C)C)cc1CCCC.
What is the InChIKey of tert-butyl N-(3-butyl-4-hex-1-ynylphenyl)-N-methylcarbamate?
The InChIKey is ARXOYGGCVWONCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO2/c1-7-9-11-12-14-18-15-16-20(17-19(18)13-10-8-2)23(6)21(24)25-22(3,4)5/h15-17H,7-11,13H2,1-6H3.
What are the key properties of tert-butyl N-(3-butyl-4-hex-1-ynylphenyl)-N-methylcarbamate?
tert-butyl N-(3-butyl-4-hex-1-ynylphenyl)-N-methylcarbamate has a molecular weight of 343.51 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-butyl-4-hex-1-ynylphenyl)-N-methylcarbamate is sourced from PubChem (CID 10783620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).