1-[1-[(dimethylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-5-methylhex-4-en-1-one

C22H29NO — CID 154336468

IUPAC1-[1-[(dimethylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-5-methylhex-4-en-1-one
SMILESCC(C)=CCCC(=O)C1(CN(C)C)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C22H29NO/c1-18(2)9-8-12-21(24)22(17-23(3)4)15-13-20(14-16-22)19-10-6-5-7-11-19/h5-7,9-11,13-15H,8,12,16-17H2,1-4H3
InChIKeyHIYIGNQNNZZRHX-UHFFFAOYSA-N
MW323.48 g/mol
LogP4.89
Rot. Bonds7

About 1-[1-[(dimethylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-5-methylhex-4-en-1-one

1-[1-[(dimethylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-5-methylhex-4-en-1-one (PubChem CID 154336468) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is 1-[1-[(dimethylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-5-methylhex-4-en-1-one.

Molecular Properties

Compound Name1-[1-[(dimethylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-5-methylhex-4-en-1-one
PubChem CID154336468
Molecular FormulaC22H29NO
Molecular Weight323.48 g/mol
Exact Mass323.22
IUPAC Name1-[1-[(dimethylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-5-methylhex-4-en-1-one
SMILESCC(C)=CCCC(=O)C1(CN(C)C)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C22H29NO/c1-18(2)9-8-12-21(24)22(17-23(3)4)15-13-20(14-16-22)19-10-6-5-7-11-19/h5-7,9-11,13-15H,8,12,16-17H2,1-4H3
InChIKeyHIYIGNQNNZZRHX-UHFFFAOYSA-N
XLogP4.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(dimethylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-5-methylhex-4-en-1-one?
The IUPAC name of 1-[1-[(dimethylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-5-methylhex-4-en-1-one (CID 154336468) is 1-[1-[(dimethylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-5-methylhex-4-en-1-one.
What is the SMILES notation for 1-[1-[(dimethylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-5-methylhex-4-en-1-one?
The canonical SMILES for 1-[1-[(dimethylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-5-methylhex-4-en-1-one is CC(C)=CCCC(=O)C1(CN(C)C)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 1-[1-[(dimethylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-5-methylhex-4-en-1-one?
The InChIKey is HIYIGNQNNZZRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO/c1-18(2)9-8-12-21(24)22(17-23(3)4)15-13-20(14-16-22)19-10-6-5-7-11-19/h5-7,9-11,13-15H,8,12,16-17H2,1-4H3.
What are the key properties of 1-[1-[(dimethylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-5-methylhex-4-en-1-one?
1-[1-[(dimethylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-5-methylhex-4-en-1-one has a molecular weight of 323.48 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(dimethylamino)methyl]-4-phenylcyclohexa-2,4-dien-1-yl]-5-methylhex-4-en-1-one is sourced from PubChem (CID 154336468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).