N-[5-amino-5-[(E)-2-(2,6-dimethylphenyl)ethenyl]cyclohexa-1,3-dien-1-yl]acetamide

C18H22N2O — CID 87630541

IUPACN-[5-amino-5-[(E)-2-(2,6-dimethylphenyl)ethenyl]cyclohexa-1,3-dien-1-yl]acetamide
SMILESCC(=O)NC1=CC=CC(N)(/C=C/c2c(C)cccc2C)C1
InChIInChI=1S/C18H22N2O/c1-13-6-4-7-14(2)17(13)9-11-18(19)10-5-8-16(12-18)20-15(3)21/h4-11H,12,19H2,1-3H3,(H,20,21)/b11-9+
InChIKeySVANHTAHDAVEND-PKNBQFBNSA-N
MW282.39 g/mol
LogP2.99
Rot. Bonds3

About N-[5-amino-5-[(E)-2-(2,6-dimethylphenyl)ethenyl]cyclohexa-1,3-dien-1-yl]acetamide

N-[5-amino-5-[(E)-2-(2,6-dimethylphenyl)ethenyl]cyclohexa-1,3-dien-1-yl]acetamide (PubChem CID 87630541) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is N-[5-amino-5-[(E)-2-(2,6-dimethylphenyl)ethenyl]cyclohexa-1,3-dien-1-yl]acetamide.

Molecular Properties

Compound NameN-[5-amino-5-[(E)-2-(2,6-dimethylphenyl)ethenyl]cyclohexa-1,3-dien-1-yl]acetamide
PubChem CID87630541
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC NameN-[5-amino-5-[(E)-2-(2,6-dimethylphenyl)ethenyl]cyclohexa-1,3-dien-1-yl]acetamide
SMILESCC(=O)NC1=CC=CC(N)(/C=C/c2c(C)cccc2C)C1
InChIInChI=1S/C18H22N2O/c1-13-6-4-7-14(2)17(13)9-11-18(19)10-5-8-16(12-18)20-15(3)21/h4-11H,12,19H2,1-3H3,(H,20,21)/b11-9+
InChIKeySVANHTAHDAVEND-PKNBQFBNSA-N
XLogP2.99
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[5-amino-5-[(E)-2-(2,6-dimethylphenyl)ethenyl]cyclohexa-1,3-dien-1-yl]acetamide?
The IUPAC name of N-[5-amino-5-[(E)-2-(2,6-dimethylphenyl)ethenyl]cyclohexa-1,3-dien-1-yl]acetamide (CID 87630541) is N-[5-amino-5-[(E)-2-(2,6-dimethylphenyl)ethenyl]cyclohexa-1,3-dien-1-yl]acetamide.
What is the SMILES notation for N-[5-amino-5-[(E)-2-(2,6-dimethylphenyl)ethenyl]cyclohexa-1,3-dien-1-yl]acetamide?
The canonical SMILES for N-[5-amino-5-[(E)-2-(2,6-dimethylphenyl)ethenyl]cyclohexa-1,3-dien-1-yl]acetamide is CC(=O)NC1=CC=CC(N)(/C=C/c2c(C)cccc2C)C1.
What is the InChIKey of N-[5-amino-5-[(E)-2-(2,6-dimethylphenyl)ethenyl]cyclohexa-1,3-dien-1-yl]acetamide?
The InChIKey is SVANHTAHDAVEND-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H22N2O/c1-13-6-4-7-14(2)17(13)9-11-18(19)10-5-8-16(12-18)20-15(3)21/h4-11H,12,19H2,1-3H3,(H,20,21)/b11-9+.
What are the key properties of N-[5-amino-5-[(E)-2-(2,6-dimethylphenyl)ethenyl]cyclohexa-1,3-dien-1-yl]acetamide?
N-[5-amino-5-[(E)-2-(2,6-dimethylphenyl)ethenyl]cyclohexa-1,3-dien-1-yl]acetamide has a molecular weight of 282.39 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-5-[(E)-2-(2,6-dimethylphenyl)ethenyl]cyclohexa-1,3-dien-1-yl]acetamide is sourced from PubChem (CID 87630541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).