N-methyl-N-[[4-(4-methyl-5-oxohept-6-enyl)cyclohexa-1,5-dien-1-yl]methyl]prop-2-enamide

C19H27NO2 — CID 146643495

IUPACN-methyl-N-[[4-(4-methyl-5-oxohept-6-enyl)cyclohexa-1,5-dien-1-yl]methyl]prop-2-enamide
SMILESC=CC(=O)C(C)CCCC1C=CC(CN(C)C(=O)C=C)=CC1
InChIInChI=1S/C19H27NO2/c1-5-18(21)15(3)8-7-9-16-10-12-17(13-11-16)14-20(4)19(22)6-2/h5-6,10,12-13,15-16H,1-2,7-9,11,14H2,3-4H3
InChIKeyKTMMIOWDSIOXLV-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.69
Rot. Bonds9

About N-methyl-N-[[4-(4-methyl-5-oxohept-6-enyl)cyclohexa-1,5-dien-1-yl]methyl]prop-2-enamide

N-methyl-N-[[4-(4-methyl-5-oxohept-6-enyl)cyclohexa-1,5-dien-1-yl]methyl]prop-2-enamide (PubChem CID 146643495) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is N-methyl-N-[[4-(4-methyl-5-oxohept-6-enyl)cyclohexa-1,5-dien-1-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-[[4-(4-methyl-5-oxohept-6-enyl)cyclohexa-1,5-dien-1-yl]methyl]prop-2-enamide
PubChem CID146643495
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC NameN-methyl-N-[[4-(4-methyl-5-oxohept-6-enyl)cyclohexa-1,5-dien-1-yl]methyl]prop-2-enamide
SMILESC=CC(=O)C(C)CCCC1C=CC(CN(C)C(=O)C=C)=CC1
InChIInChI=1S/C19H27NO2/c1-5-18(21)15(3)8-7-9-16-10-12-17(13-11-16)14-20(4)19(22)6-2/h5-6,10,12-13,15-16H,1-2,7-9,11,14H2,3-4H3
InChIKeyKTMMIOWDSIOXLV-UHFFFAOYSA-N
XLogP3.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[4-(4-methyl-5-oxohept-6-enyl)cyclohexa-1,5-dien-1-yl]methyl]prop-2-enamide?
The IUPAC name of N-methyl-N-[[4-(4-methyl-5-oxohept-6-enyl)cyclohexa-1,5-dien-1-yl]methyl]prop-2-enamide (CID 146643495) is N-methyl-N-[[4-(4-methyl-5-oxohept-6-enyl)cyclohexa-1,5-dien-1-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-methyl-N-[[4-(4-methyl-5-oxohept-6-enyl)cyclohexa-1,5-dien-1-yl]methyl]prop-2-enamide?
The canonical SMILES for N-methyl-N-[[4-(4-methyl-5-oxohept-6-enyl)cyclohexa-1,5-dien-1-yl]methyl]prop-2-enamide is C=CC(=O)C(C)CCCC1C=CC(CN(C)C(=O)C=C)=CC1.
What is the InChIKey of N-methyl-N-[[4-(4-methyl-5-oxohept-6-enyl)cyclohexa-1,5-dien-1-yl]methyl]prop-2-enamide?
The InChIKey is KTMMIOWDSIOXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-5-18(21)15(3)8-7-9-16-10-12-17(13-11-16)14-20(4)19(22)6-2/h5-6,10,12-13,15-16H,1-2,7-9,11,14H2,3-4H3.
What are the key properties of N-methyl-N-[[4-(4-methyl-5-oxohept-6-enyl)cyclohexa-1,5-dien-1-yl]methyl]prop-2-enamide?
N-methyl-N-[[4-(4-methyl-5-oxohept-6-enyl)cyclohexa-1,5-dien-1-yl]methyl]prop-2-enamide has a molecular weight of 301.43 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[4-(4-methyl-5-oxohept-6-enyl)cyclohexa-1,5-dien-1-yl]methyl]prop-2-enamide is sourced from PubChem (CID 146643495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).