2-methyl-N-(3-methyl-2-bicyclo[3.3.1]nonanyl)-2-[3-[(E)-3-methylidenehex-1-enyl]phenyl]propanamide

C27H39NO — CID 142912166

IUPAC2-methyl-N-(3-methyl-2-bicyclo[3.3.1]nonanyl)-2-[3-[(E)-3-methylidenehex-1-enyl]phenyl]propanamide
SMILESC=C(/C=C/c1cccc(C(C)(C)C(=O)NC2C(C)CC3CCCC2C3)c1)CCC
InChIInChI=1S/C27H39NO/c1-6-9-19(2)14-15-21-10-8-13-24(18-21)27(4,5)26(29)28-25-20(3)16-22-11-7-12-23(25)17-22/h8,10,13-15,18,20,22-23,25H,2,6-7,9,11-12,16-17H2,1,3-5H3,(H,28,29)/b15-14+
InChIKeyOIEWXQAFSZSZTQ-CCEZHUSRSA-N
MW393.62 g/mol
LogP6.66
Rot. Bonds7

About 2-methyl-N-(3-methyl-2-bicyclo[3.3.1]nonanyl)-2-[3-[(E)-3-methylidenehex-1-enyl]phenyl]propanamide

2-methyl-N-(3-methyl-2-bicyclo[3.3.1]nonanyl)-2-[3-[(E)-3-methylidenehex-1-enyl]phenyl]propanamide (PubChem CID 142912166) has the molecular formula C27H39NO and a molecular weight of 393.62 g/mol. Its IUPAC name is 2-methyl-N-(3-methyl-2-bicyclo[3.3.1]nonanyl)-2-[3-[(E)-3-methylidenehex-1-enyl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-(3-methyl-2-bicyclo[3.3.1]nonanyl)-2-[3-[(E)-3-methylidenehex-1-enyl]phenyl]propanamide
PubChem CID142912166
Molecular FormulaC27H39NO
Molecular Weight393.62 g/mol
Exact Mass393.30
IUPAC Name2-methyl-N-(3-methyl-2-bicyclo[3.3.1]nonanyl)-2-[3-[(E)-3-methylidenehex-1-enyl]phenyl]propanamide
SMILESC=C(/C=C/c1cccc(C(C)(C)C(=O)NC2C(C)CC3CCCC2C3)c1)CCC
InChIInChI=1S/C27H39NO/c1-6-9-19(2)14-15-21-10-8-13-24(18-21)27(4,5)26(29)28-25-20(3)16-22-11-7-12-23(25)17-22/h8,10,13-15,18,20,22-23,25H,2,6-7,9,11-12,16-17H2,1,3-5H3,(H,28,29)/b15-14+
InChIKeyOIEWXQAFSZSZTQ-CCEZHUSRSA-N
XLogP6.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.62
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-methyl-2-bicyclo[3.3.1]nonanyl)-2-[3-[(E)-3-methylidenehex-1-enyl]phenyl]propanamide?
The IUPAC name of 2-methyl-N-(3-methyl-2-bicyclo[3.3.1]nonanyl)-2-[3-[(E)-3-methylidenehex-1-enyl]phenyl]propanamide (CID 142912166) is 2-methyl-N-(3-methyl-2-bicyclo[3.3.1]nonanyl)-2-[3-[(E)-3-methylidenehex-1-enyl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-(3-methyl-2-bicyclo[3.3.1]nonanyl)-2-[3-[(E)-3-methylidenehex-1-enyl]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-(3-methyl-2-bicyclo[3.3.1]nonanyl)-2-[3-[(E)-3-methylidenehex-1-enyl]phenyl]propanamide is C=C(/C=C/c1cccc(C(C)(C)C(=O)NC2C(C)CC3CCCC2C3)c1)CCC.
What is the InChIKey of 2-methyl-N-(3-methyl-2-bicyclo[3.3.1]nonanyl)-2-[3-[(E)-3-methylidenehex-1-enyl]phenyl]propanamide?
The InChIKey is OIEWXQAFSZSZTQ-CCEZHUSRSA-N. The full InChI is InChI=1S/C27H39NO/c1-6-9-19(2)14-15-21-10-8-13-24(18-21)27(4,5)26(29)28-25-20(3)16-22-11-7-12-23(25)17-22/h8,10,13-15,18,20,22-23,25H,2,6-7,9,11-12,16-17H2,1,3-5H3,(H,28,29)/b15-14+.
What are the key properties of 2-methyl-N-(3-methyl-2-bicyclo[3.3.1]nonanyl)-2-[3-[(E)-3-methylidenehex-1-enyl]phenyl]propanamide?
2-methyl-N-(3-methyl-2-bicyclo[3.3.1]nonanyl)-2-[3-[(E)-3-methylidenehex-1-enyl]phenyl]propanamide has a molecular weight of 393.62 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-methyl-2-bicyclo[3.3.1]nonanyl)-2-[3-[(E)-3-methylidenehex-1-enyl]phenyl]propanamide is sourced from PubChem (CID 142912166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).