(4E)-4-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]-N,N-dimethylpentanamide

C17H29NO2 — CID 101203695

IUPAC(4E)-4-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]-N,N-dimethylpentanamide
SMILESC/C(CCC(=O)N(C)C)=C1/CC[C@@H]2CCCC[C@]12CO
InChIInChI=1S/C17H29NO2/c1-13(7-10-16(20)18(2)3)15-9-8-14-6-4-5-11-17(14,15)12-19/h14,19H,4-12H2,1-3H3/b15-13+/t14-,17+/m0/s1
InChIKeyFEBQJLQGDNEXJC-KFZAQANCSA-N
MW279.42 g/mol
LogP3.13
Rot. Bonds4

About (4E)-4-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]-N,N-dimethylpentanamide

(4E)-4-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]-N,N-dimethylpentanamide (PubChem CID 101203695) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is (4E)-4-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]-N,N-dimethylpentanamide.

Molecular Properties

Compound Name(4E)-4-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]-N,N-dimethylpentanamide
PubChem CID101203695
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name(4E)-4-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]-N,N-dimethylpentanamide
SMILESC/C(CCC(=O)N(C)C)=C1/CC[C@@H]2CCCC[C@]12CO
InChIInChI=1S/C17H29NO2/c1-13(7-10-16(20)18(2)3)15-9-8-14-6-4-5-11-17(14,15)12-19/h14,19H,4-12H2,1-3H3/b15-13+/t14-,17+/m0/s1
InChIKeyFEBQJLQGDNEXJC-KFZAQANCSA-N
XLogP3.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4E)-4-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]-N,N-dimethylpentanamide with MolForge

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Related Compounds

(3-methylidene-2,4,5,6,7,7a-hexahydro-1H-inden-3a-yl)methanol
CID 85431238
2-[(1S,2S)-2-cyclohexyl-2-(hydroxymethyl)cyclobutyl]-N,N-dimethylacetamide
CID 102421353
4-cyclohexyl-N,N-dimethyl-4-oxobutanamide
CID 138966505
2-(1,4-dioxaspiro[4.5]decan-6-yl)-N,N-dimethylacetamide
CID 121001643
3-[2-(2-hydroxypropyl)piperidin-1-yl]-N,N-dimethylpropanamide
CID 114337979
4-[[1-(hydroxymethyl)cyclohexyl]amino]-N,N-dimethylbutanamide
CID 62522036
(1-cyclohexyl-3,4-dihydro-2H-naphthalen-1-yl)methanol
CID 82944714
3-[1-[4-(dimethylamino)-4-oxobutyl]piperidin-2-yl]propanoic acid
CID 62216161
3-[[(1S,2S)-2-hydroxycyclohexyl]amino]-N,N-dimethylpropanamide
CID 102731154
[2-cyclooctyl-2-(hydroxymethyl)cyclooctyl]methanol;bis(2-methylprop-2-enoic acid)
CID 68920730
4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-N,N-dimethylbutanamide
CID 113359635
2-cyclohexyl-N-[3-(dimethylamino)-3-oxopropyl]pyrrolidine-1-carboxamide
CID 71938767

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]-N,N-dimethylpentanamide?
The IUPAC name of (4E)-4-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]-N,N-dimethylpentanamide (CID 101203695) is (4E)-4-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]-N,N-dimethylpentanamide.
What is the SMILES notation for (4E)-4-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]-N,N-dimethylpentanamide?
The canonical SMILES for (4E)-4-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]-N,N-dimethylpentanamide is C/C(CCC(=O)N(C)C)=C1/CC[C@@H]2CCCC[C@]12CO.
What is the InChIKey of (4E)-4-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]-N,N-dimethylpentanamide?
The InChIKey is FEBQJLQGDNEXJC-KFZAQANCSA-N. The full InChI is InChI=1S/C17H29NO2/c1-13(7-10-16(20)18(2)3)15-9-8-14-6-4-5-11-17(14,15)12-19/h14,19H,4-12H2,1-3H3/b15-13+/t14-,17+/m0/s1.
What are the key properties of (4E)-4-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]-N,N-dimethylpentanamide?
(4E)-4-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]-N,N-dimethylpentanamide has a molecular weight of 279.42 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]-N,N-dimethylpentanamide is sourced from PubChem (CID 101203695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).