2-bromo-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide

C17H20BrNO — CID 54064104

IUPAC2-bromo-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide
SMILESCC(C)CNC(=O)C(Br)=CCCC#Cc1ccccc1
InChIInChI=1S/C17H20BrNO/c1-14(2)13-19-17(20)16(18)12-8-4-7-11-15-9-5-3-6-10-15/h3,5-6,9-10,12,14H,4,8,13H2,1-2H3,(H,19,20)
InChIKeyMBTBCJCXHOXNDT-UHFFFAOYSA-N
MW334.26 g/mol
LogP3.87
Rot. Bonds5

About 2-bromo-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide

2-bromo-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide (PubChem CID 54064104) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 2-bromo-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide.

Molecular Properties

Compound Name2-bromo-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide
PubChem CID54064104
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name2-bromo-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide
SMILESCC(C)CNC(=O)C(Br)=CCCC#Cc1ccccc1
InChIInChI=1S/C17H20BrNO/c1-14(2)13-19-17(20)16(18)12-8-4-7-11-15-9-5-3-6-10-15/h3,5-6,9-10,12,14H,4,8,13H2,1-2H3,(H,19,20)
InChIKeyMBTBCJCXHOXNDT-UHFFFAOYSA-N
XLogP3.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-methyl-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide
CID 70372065
(2E,8E)-N-(2-methylpropyl)-9-phenylnona-2,8-dien-6-ynamide
CID 88613799
N-(2-methylpropyl)-2-oxo-3-phenylpropanamide
CID 94682704
N-(5-phenylpent-4-ynylidene)hydroxylamine
CID 168876172
4-methylpent-1-ynylbenzene
CID 12861410
N-(2-hydroxypropyl)-3-phenylprop-2-ynamide
CID 43501186
ethyl 2-(3-phenylprop-2-ynylamino)propanoate
CID 62340198
2-amino-N-(3-phenylprop-2-ynyl)acetamide
CID 112687685
7-phenylhept-6-yn-2-one
CID 11084575
tert-butyl N-(7-phenylhept-6-ynyl)carbamate
CID 12035507
(2S)-6-phenylhex-5-yn-2-amine
CID 71351501
2-anilino-N-(2-methylpropyl)acetamide
CID 28565172

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide?
The IUPAC name of 2-bromo-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide (CID 54064104) is 2-bromo-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide.
What is the SMILES notation for 2-bromo-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide?
The canonical SMILES for 2-bromo-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide is CC(C)CNC(=O)C(Br)=CCCC#Cc1ccccc1.
What is the InChIKey of 2-bromo-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide?
The InChIKey is MBTBCJCXHOXNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-14(2)13-19-17(20)16(18)12-8-4-7-11-15-9-5-3-6-10-15/h3,5-6,9-10,12,14H,4,8,13H2,1-2H3,(H,19,20).
What are the key properties of 2-bromo-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide?
2-bromo-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide has a molecular weight of 334.26 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide is sourced from PubChem (CID 54064104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).