(E)-2-methyl-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide

C18H23NO — CID 70372065

IUPAC(E)-2-methyl-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide
SMILESC/C(=C\CCC#Cc1ccccc1)C(=O)NCC(C)C
InChIInChI=1S/C18H23NO/c1-15(2)14-19-18(20)16(3)10-6-4-7-11-17-12-8-5-9-13-17/h5,8-10,12-13,15H,4,6,14H2,1-3H3,(H,19,20)/b16-10+
InChIKeyQULQCNVQRAMMJP-MHWRWJLKSA-N
MW269.39 g/mol
LogP3.54
Rot. Bonds5

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

(E)-2-methyl-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide (PubChem CID 70372065) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is (E)-2-methyl-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide.

Molecular Properties

Compound Name(E)-2-methyl-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide
PubChem CID70372065
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name(E)-2-methyl-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide
SMILESC/C(=C\CCC#Cc1ccccc1)C(=O)NCC(C)C
InChIInChI=1S/C18H23NO/c1-15(2)14-19-18(20)16(3)10-6-4-7-11-17-12-8-5-9-13-17/h5,8-10,12-13,15H,4,6,14H2,1-3H3,(H,19,20)/b16-10+
InChIKeyQULQCNVQRAMMJP-MHWRWJLKSA-N
XLogP3.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.54
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

2-bromo-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide
CID 54064104
(E)-2-methyl-N-(2-methylpropyl)but-2-enamide
CID 57408889
7-phenylhept-6-yn-2-one
CID 11084575
(2E,8E)-N-(2-methylpropyl)-9-phenylnona-2,8-dien-6-ynamide
CID 88613799
2-benzyl-3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid
CID 132967793
N-(2-methylpropyl)-2-oxo-3-phenylpropanamide
CID 94682704
ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-17-phenylheptadeca-4,8,12-trien-16-ynoate
CID 10597707
N-(5-phenylpent-4-ynylidene)hydroxylamine
CID 168876172
3-(2-methylpropoxy)prop-1-ynylbenzene
CID 130395196
4-methylpent-1-ynylbenzene
CID 12861410
N-(2-hydroxypropyl)-3-phenylprop-2-ynamide
CID 43501186
2-methylperoxy-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 141266309

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide?
The IUPAC name of (E)-2-methyl-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide (CID 70372065) is (E)-2-methyl-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide.
What is the SMILES notation for (E)-2-methyl-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide?
The canonical SMILES for (E)-2-methyl-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide is C/C(=C\CCC#Cc1ccccc1)C(=O)NCC(C)C.
What is the InChIKey of (E)-2-methyl-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide?
The InChIKey is QULQCNVQRAMMJP-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H23NO/c1-15(2)14-19-18(20)16(3)10-6-4-7-11-17-12-8-5-9-13-17/h5,8-10,12-13,15H,4,6,14H2,1-3H3,(H,19,20)/b16-10+.
What are the key properties of (E)-2-methyl-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide?
(E)-2-methyl-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide has a molecular weight of 269.39 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide is sourced from PubChem (CID 70372065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).