benzyl N-(4,4-dimethyl-6-phenylhex-5-ynyl)carbamate

C22H25NO2 — CID 162406820

IUPACbenzyl N-(4,4-dimethyl-6-phenylhex-5-ynyl)carbamate
SMILESCC(C)(C#Cc1ccccc1)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO2/c1-22(2,16-14-19-10-5-3-6-11-19)15-9-17-23-21(24)25-18-20-12-7-4-8-13-20/h3-8,10-13H,9,15,17-18H2,1-2H3,(H,23,24)
InChIKeySBLHTNMLVVIFKJ-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.77
Rot. Bonds6

About benzyl N-(4,4-dimethyl-6-phenylhex-5-ynyl)carbamate

benzyl N-(4,4-dimethyl-6-phenylhex-5-ynyl)carbamate (PubChem CID 162406820) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is benzyl N-(4,4-dimethyl-6-phenylhex-5-ynyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(4,4-dimethyl-6-phenylhex-5-ynyl)carbamate
PubChem CID162406820
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Namebenzyl N-(4,4-dimethyl-6-phenylhex-5-ynyl)carbamate
SMILESCC(C)(C#Cc1ccccc1)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO2/c1-22(2,16-14-19-10-5-3-6-11-19)15-9-17-23-21(24)25-18-20-12-7-4-8-13-20/h3-8,10-13H,9,15,17-18H2,1-2H3,(H,23,24)
InChIKeySBLHTNMLVVIFKJ-UHFFFAOYSA-N
XLogP4.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.77
H-Bond Donors ≤ 51
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

benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-(3-thiocyanatopropyl)carbamate
CID 12015336
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
ditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate
CID 175793762
benzyl N-(3-aminopropyl)carbamate;hydron;chloride
CID 44828785
benzyl N-(2,2-dimethylpropyl)carbamate
CID 10846637
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4,4-dimethyl-6-phenylhex-5-ynyl)carbamate?
The IUPAC name of benzyl N-(4,4-dimethyl-6-phenylhex-5-ynyl)carbamate (CID 162406820) is benzyl N-(4,4-dimethyl-6-phenylhex-5-ynyl)carbamate.
What is the SMILES notation for benzyl N-(4,4-dimethyl-6-phenylhex-5-ynyl)carbamate?
The canonical SMILES for benzyl N-(4,4-dimethyl-6-phenylhex-5-ynyl)carbamate is CC(C)(C#Cc1ccccc1)CCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(4,4-dimethyl-6-phenylhex-5-ynyl)carbamate?
The InChIKey is SBLHTNMLVVIFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-22(2,16-14-19-10-5-3-6-11-19)15-9-17-23-21(24)25-18-20-12-7-4-8-13-20/h3-8,10-13H,9,15,17-18H2,1-2H3,(H,23,24).
What are the key properties of benzyl N-(4,4-dimethyl-6-phenylhex-5-ynyl)carbamate?
benzyl N-(4,4-dimethyl-6-phenylhex-5-ynyl)carbamate has a molecular weight of 335.45 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4,4-dimethyl-6-phenylhex-5-ynyl)carbamate is sourced from PubChem (CID 162406820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).