3-[6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-propan-2-yloxypropan-2-yl)benzamide

C21H32N2O3 — CID 91074518

IUPAC3-[6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-propan-2-yloxypropan-2-yl)benzamide
SMILESCC(COC(C)C)NC(=O)c1cccc(C=CCCCC(=O)N(C)C)c1
InChIInChI=1S/C21H32N2O3/c1-16(2)26-15-17(3)22-21(25)19-12-9-11-18(14-19)10-7-6-8-13-20(24)23(4)5/h7,9-12,14,16-17H,6,8,13,15H2,1-5H3,(H,22,25)
InChIKeyVVOBVPUHHJMATQ-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.50
Rot. Bonds10

About 3-[6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-propan-2-yloxypropan-2-yl)benzamide

3-[6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-propan-2-yloxypropan-2-yl)benzamide (PubChem CID 91074518) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 3-[6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-propan-2-yloxypropan-2-yl)benzamide.

Molecular Properties

Compound Name3-[6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-propan-2-yloxypropan-2-yl)benzamide
PubChem CID91074518
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name3-[6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-propan-2-yloxypropan-2-yl)benzamide
SMILESCC(COC(C)C)NC(=O)c1cccc(C=CCCCC(=O)N(C)C)c1
InChIInChI=1S/C21H32N2O3/c1-16(2)26-15-17(3)22-21(25)19-12-9-11-18(14-19)10-7-6-8-13-20(24)23(4)5/h7,9-12,14,16-17H,6,8,13,15H2,1-5H3,(H,22,25)
InChIKeyVVOBVPUHHJMATQ-UHFFFAOYSA-N
XLogP3.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-hydroxypropan-2-yl)benzamide
CID 67524169
(3R)-4-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-2,3-dimethylpentanoic acid
CID 163699083
(Z)-6-(3-acetylphenyl)-N,N-dimethylhex-5-enamide
CID 138465388
methyl 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate
CID 138465550
2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]acetic acid
CID 118144306
3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-oxoethyl)benzamide
CID 145136932
methyl (2S)-2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate;sulfane
CID 159055719
3-[(Z)-6-amino-6-oxohex-1-enyl]-N-(1-hydroxypropan-2-yl)benzamide
CID 23730081
N-(1-hydroxypropan-2-yl)-3-[6-(methylamino)-6-oxohex-1-enyl]benzamide
CID 67524652
(2R)-5-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]phenyl]-2-methyl-5-oxopentanoic acid
CID 138465428
2-[[3-[5-[methyl(propanoyl)amino]pent-1-enyl]benzoyl]amino]propanoic acid
CID 123741242
3-[3-(1-ethoxypropan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 76930375

Frequently Asked Questions

What is the IUPAC name of 3-[6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-propan-2-yloxypropan-2-yl)benzamide?
The IUPAC name of 3-[6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-propan-2-yloxypropan-2-yl)benzamide (CID 91074518) is 3-[6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-propan-2-yloxypropan-2-yl)benzamide.
What is the SMILES notation for 3-[6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-propan-2-yloxypropan-2-yl)benzamide?
The canonical SMILES for 3-[6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-propan-2-yloxypropan-2-yl)benzamide is CC(COC(C)C)NC(=O)c1cccc(C=CCCCC(=O)N(C)C)c1.
What is the InChIKey of 3-[6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-propan-2-yloxypropan-2-yl)benzamide?
The InChIKey is VVOBVPUHHJMATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-16(2)26-15-17(3)22-21(25)19-12-9-11-18(14-19)10-7-6-8-13-20(24)23(4)5/h7,9-12,14,16-17H,6,8,13,15H2,1-5H3,(H,22,25).
What are the key properties of 3-[6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-propan-2-yloxypropan-2-yl)benzamide?
3-[6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-propan-2-yloxypropan-2-yl)benzamide has a molecular weight of 360.50 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-propan-2-yloxypropan-2-yl)benzamide is sourced from PubChem (CID 91074518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).