(E)-3-(4-acetylphenyl)-N-[(2,2-dimethylcyclopentyl)methyl]prop-2-enamide;N'-hydroxypentanimidamide

C24H37N3O3 — CID 91394242

IUPAC(E)-3-(4-acetylphenyl)-N-[(2,2-dimethylcyclopentyl)methyl]prop-2-enamide;N'-hydroxypentanimidamide
SMILESCC(=O)c1ccc(/C=C/C(=O)NCC2CCCC2(C)C)cc1.CCCC/C(N)=N\O
InChIInChI=1S/C19H25NO2.C5H12N2O/c1-14(21)16-9-6-15(7-10-16)8-11-18(22)20-13-17-5-4-12-19(17,2)3;1-2-3-4-5(6)7-8/h6-11,17H,4-5,12-13H2,1-3H3,(H,20,22);8H,2-4H2,1H3,(H2,6,7)/b11-8+;
InChIKeyGNRLPIHOCFZRES-YGCVIUNWSA-N
MW415.58 g/mol
LogP4.77
Rot. Bonds8

About (E)-3-(4-acetylphenyl)-N-[(2,2-dimethylcyclopentyl)methyl]prop-2-enamide;N'-hydroxypentanimidamide

(E)-3-(4-acetylphenyl)-N-[(2,2-dimethylcyclopentyl)methyl]prop-2-enamide;N'-hydroxypentanimidamide (PubChem CID 91394242) has the molecular formula C24H37N3O3 and a molecular weight of 415.58 g/mol. Its IUPAC name is (E)-3-(4-acetylphenyl)-N-[(2,2-dimethylcyclopentyl)methyl]prop-2-enamide;N'-hydroxypentanimidamide.

Molecular Properties

Compound Name(E)-3-(4-acetylphenyl)-N-[(2,2-dimethylcyclopentyl)methyl]prop-2-enamide;N'-hydroxypentanimidamide
PubChem CID91394242
Molecular FormulaC24H37N3O3
Molecular Weight415.58 g/mol
Exact Mass415.28
IUPAC Name(E)-3-(4-acetylphenyl)-N-[(2,2-dimethylcyclopentyl)methyl]prop-2-enamide;N'-hydroxypentanimidamide
SMILESCC(=O)c1ccc(/C=C/C(=O)NCC2CCCC2(C)C)cc1.CCCC/C(N)=N\O
InChIInChI=1S/C19H25NO2.C5H12N2O/c1-14(21)16-9-6-15(7-10-16)8-11-18(22)20-13-17-5-4-12-19(17,2)3;1-2-3-4-5(6)7-8/h6-11,17H,4-5,12-13H2,1-3H3,(H,20,22);8H,2-4H2,1H3,(H2,6,7)/b11-8+;
InChIKeyGNRLPIHOCFZRES-YGCVIUNWSA-N
XLogP4.77
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-acetylphenyl)-N-[(2,2-dimethylcyclopentyl)methyl]prop-2-enamide;N'-hydroxypentanimidamide?
The IUPAC name of (E)-3-(4-acetylphenyl)-N-[(2,2-dimethylcyclopentyl)methyl]prop-2-enamide;N'-hydroxypentanimidamide (CID 91394242) is (E)-3-(4-acetylphenyl)-N-[(2,2-dimethylcyclopentyl)methyl]prop-2-enamide;N'-hydroxypentanimidamide.
What is the SMILES notation for (E)-3-(4-acetylphenyl)-N-[(2,2-dimethylcyclopentyl)methyl]prop-2-enamide;N'-hydroxypentanimidamide?
The canonical SMILES for (E)-3-(4-acetylphenyl)-N-[(2,2-dimethylcyclopentyl)methyl]prop-2-enamide;N'-hydroxypentanimidamide is CC(=O)c1ccc(/C=C/C(=O)NCC2CCCC2(C)C)cc1.CCCC/C(N)=N\O.
What is the InChIKey of (E)-3-(4-acetylphenyl)-N-[(2,2-dimethylcyclopentyl)methyl]prop-2-enamide;N'-hydroxypentanimidamide?
The InChIKey is GNRLPIHOCFZRES-YGCVIUNWSA-N. The full InChI is InChI=1S/C19H25NO2.C5H12N2O/c1-14(21)16-9-6-15(7-10-16)8-11-18(22)20-13-17-5-4-12-19(17,2)3;1-2-3-4-5(6)7-8/h6-11,17H,4-5,12-13H2,1-3H3,(H,20,22);8H,2-4H2,1H3,(H2,6,7)/b11-8+;.
What are the key properties of (E)-3-(4-acetylphenyl)-N-[(2,2-dimethylcyclopentyl)methyl]prop-2-enamide;N'-hydroxypentanimidamide?
(E)-3-(4-acetylphenyl)-N-[(2,2-dimethylcyclopentyl)methyl]prop-2-enamide;N'-hydroxypentanimidamide has a molecular weight of 415.58 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-acetylphenyl)-N-[(2,2-dimethylcyclopentyl)methyl]prop-2-enamide;N'-hydroxypentanimidamide is sourced from PubChem (CID 91394242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).