azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone

C18H25NO — CID 144998488

IUPACazepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone
SMILESC/C=C(/C)c1ccc(C(=O)N2CCCCCC2)cc1C
InChIInChI=1S/C18H25NO/c1-4-14(2)17-10-9-16(13-15(17)3)18(20)19-11-7-5-6-8-12-19/h4,9-10,13H,5-8,11-12H2,1-3H3/b14-4-
InChIKeyGXPTVLZOXBXJTD-CPSFFCFKSA-N
MW271.40 g/mol
LogP4.43
Rot. Bonds2

About azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone

azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone (PubChem CID 144998488) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone
PubChem CID144998488
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Nameazepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone
SMILESC/C=C(/C)c1ccc(C(=O)N2CCCCCC2)cc1C
InChIInChI=1S/C18H25NO/c1-4-14(2)17-10-9-16(13-15(17)3)18(20)19-11-7-5-6-8-12-19/h4,9-10,13H,5-8,11-12H2,1-3H3/b14-4-
InChIKeyGXPTVLZOXBXJTD-CPSFFCFKSA-N
XLogP4.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

acetylene;azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone;ethane;1-methyl-2-[(3E)-penta-1,3-dien-3-yl]benzene;2-methylprop-1-ene
CID 144998487
1-(azocan-1-yl)-2-[2-methyl-4-(pyrrolidine-1-carbonyl)anilino]ethanone
CID 71934936
benzene-1,4-dicarboxamide;3-methyl-4-(piperidine-1-carbonyl)benzamide
CID 66934139
azocan-1-yl-[4-(ethylamino)-3-methylphenyl]methanone
CID 63209492
(3-bromo-4-methylphenyl)-piperidin-1-ylmethanone
CID 675721
(3-methyl-4-pyrrolidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 168513476
(3-chloro-4-methylphenyl)-pyrrolidin-1-ylmethanone
CID 1121352
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
(3-ethynyl-4-methylphenyl)-piperidin-1-ylmethanone
CID 154827556
(2,4-dimethylphenyl)-pyrrolidin-1-ylmethanone
CID 925317
azepan-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 112702240
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone?
The IUPAC name of azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone (CID 144998488) is azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone.
What is the SMILES notation for azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone?
The canonical SMILES for azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone is C/C=C(/C)c1ccc(C(=O)N2CCCCCC2)cc1C.
What is the InChIKey of azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone?
The InChIKey is GXPTVLZOXBXJTD-CPSFFCFKSA-N. The full InChI is InChI=1S/C18H25NO/c1-4-14(2)17-10-9-16(13-15(17)3)18(20)19-11-7-5-6-8-12-19/h4,9-10,13H,5-8,11-12H2,1-3H3/b14-4-.
What are the key properties of azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone?
azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone has a molecular weight of 271.40 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone is sourced from PubChem (CID 144998488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).