N-[(E)-2-(3-methylphenyl)ethenyl]azepane-1-carboxamide

C16H22N2O — CID 108905455

IUPACN-[(E)-2-(3-methylphenyl)ethenyl]azepane-1-carboxamide
SMILESCc1cccc(/C=C/NC(=O)N2CCCCCC2)c1
InChIInChI=1S/C16H22N2O/c1-14-7-6-8-15(13-14)9-10-17-16(19)18-11-4-2-3-5-12-18/h6-10,13H,2-5,11-12H2,1H3,(H,17,19)/b10-9+
InChIKeyFITDNQZNTJAJGQ-MDZDMXLPSA-N
MW258.37 g/mol
LogP3.55
Rot. Bonds2

About N-[(E)-2-(3-methylphenyl)ethenyl]azepane-1-carboxamide

N-[(E)-2-(3-methylphenyl)ethenyl]azepane-1-carboxamide (PubChem CID 108905455) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is N-[(E)-2-(3-methylphenyl)ethenyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-2-(3-methylphenyl)ethenyl]azepane-1-carboxamide
PubChem CID108905455
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC NameN-[(E)-2-(3-methylphenyl)ethenyl]azepane-1-carboxamide
SMILESCc1cccc(/C=C/NC(=O)N2CCCCCC2)c1
InChIInChI=1S/C16H22N2O/c1-14-7-6-8-15(13-14)9-10-17-16(19)18-11-4-2-3-5-12-18/h6-10,13H,2-5,11-12H2,1H3,(H,17,19)/b10-9+
InChIKeyFITDNQZNTJAJGQ-MDZDMXLPSA-N
XLogP3.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-methyl-N-[(E)-2-(3-methylphenyl)ethenyl]piperazine-1-carboxamide
CID 108905426
N-[(E)-2-(3-methylphenyl)ethenyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 108905663
1-[(E)-2-(3-methylphenyl)ethenyl]-3-(4-piperidin-1-ylphenyl)urea
CID 108905514
N-[(E)-2-(4-fluorophenyl)ethenyl]azepane-1-carboxamide
CID 108908063
methyl 4-[[(E)-2-(3-chlorophenyl)ethenyl]carbamoyl]piperazine-1-carboxylate
CID 108906785
methyl (3S)-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylate
CID 78919453
(E)-1-(3-hydroxypiperidin-1-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 43415765
1-butan-2-yl-3-[(E)-2-(3-methylphenyl)ethenyl]urea
CID 108905352
2-hydroxy-N-[2-(3-methylphenyl)ethenyl]-2,2-diphenylacetamide
CID 23741618
1-[(E)-2-(3-methylphenyl)ethenyl]-3-prop-2-enylurea
CID 108905502
4-acetyl-N-[(E)-2-(4-chlorophenyl)ethenyl]piperazine-1-carboxamide
CID 108908348
1-(3-chloro-2-methylphenyl)-3-[(E)-2-(3-methylphenyl)ethenyl]urea
CID 108905323

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(3-methylphenyl)ethenyl]azepane-1-carboxamide?
The IUPAC name of N-[(E)-2-(3-methylphenyl)ethenyl]azepane-1-carboxamide (CID 108905455) is N-[(E)-2-(3-methylphenyl)ethenyl]azepane-1-carboxamide.
What is the SMILES notation for N-[(E)-2-(3-methylphenyl)ethenyl]azepane-1-carboxamide?
The canonical SMILES for N-[(E)-2-(3-methylphenyl)ethenyl]azepane-1-carboxamide is Cc1cccc(/C=C/NC(=O)N2CCCCCC2)c1.
What is the InChIKey of N-[(E)-2-(3-methylphenyl)ethenyl]azepane-1-carboxamide?
The InChIKey is FITDNQZNTJAJGQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H22N2O/c1-14-7-6-8-15(13-14)9-10-17-16(19)18-11-4-2-3-5-12-18/h6-10,13H,2-5,11-12H2,1H3,(H,17,19)/b10-9+.
What are the key properties of N-[(E)-2-(3-methylphenyl)ethenyl]azepane-1-carboxamide?
N-[(E)-2-(3-methylphenyl)ethenyl]azepane-1-carboxamide has a molecular weight of 258.37 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(3-methylphenyl)ethenyl]azepane-1-carboxamide is sourced from PubChem (CID 108905455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).