3-[(dimethylamino)methyl]-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]benzamide

C20H30N2O3 — CID 91786755

IUPAC3-[(dimethylamino)methyl]-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]benzamide
SMILESCC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)c1cccc(CN(C)C)c1
InChIInChI=1S/C20H30N2O3/c1-15(2)8-11-25-19-9-10-24-14-18(19)21-20(23)17-7-5-6-16(12-17)13-22(3)4/h5-8,12,18-19H,9-11,13-14H2,1-4H3,(H,21,23)/t18-,19+/m1/s1
InChIKeyPUQHSKFYQDFRNR-MOPGFXCFSA-N
MW346.47 g/mol
LogP2.62
Rot. Bonds7

About 3-[(dimethylamino)methyl]-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]benzamide

3-[(dimethylamino)methyl]-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]benzamide (PubChem CID 91786755) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]benzamide.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]benzamide
PubChem CID91786755
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name3-[(dimethylamino)methyl]-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]benzamide
SMILESCC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)c1cccc(CN(C)C)c1
InChIInChI=1S/C20H30N2O3/c1-15(2)8-11-25-19-9-10-24-14-18(19)21-20(23)17-7-5-6-16(12-17)13-22(3)4/h5-8,12,18-19H,9-11,13-14H2,1-4H3,(H,21,23)/t18-,19+/m1/s1
InChIKeyPUQHSKFYQDFRNR-MOPGFXCFSA-N
XLogP2.62
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-1,3-benzoxazole-6-carboxamide
CID 133267850
3-(difluoromethoxy)-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide
CID 91776698
5-fluoro-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyridine-3-carboxamide
CID 91764511
2-(1,3-benzodioxol-5-yl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide
CID 91770717
2-cyclopropyl-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyrimidine-5-carboxamide
CID 91770487
4-(hydroxymethyl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyridine-2-carboxamide
CID 91787921
7-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 133268819
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
CID 91793058
4-fluoro-3-hydroxy-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide
CID 91770821
N,N-dimethyl-6-[[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]amino]pyridine-2-carboxamide
CID 91782561
N-[(3R,4R)-4-methoxyoxan-3-yl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 136587620
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-pyrrolidin-1-ylbenzamide
CID 91767668

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]benzamide?
The IUPAC name of 3-[(dimethylamino)methyl]-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]benzamide (CID 91786755) is 3-[(dimethylamino)methyl]-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]benzamide.
What is the SMILES notation for 3-[(dimethylamino)methyl]-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]benzamide?
The canonical SMILES for 3-[(dimethylamino)methyl]-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]benzamide is CC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)c1cccc(CN(C)C)c1.
What is the InChIKey of 3-[(dimethylamino)methyl]-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]benzamide?
The InChIKey is PUQHSKFYQDFRNR-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-15(2)8-11-25-19-9-10-24-14-18(19)21-20(23)17-7-5-6-16(12-17)13-22(3)4/h5-8,12,18-19H,9-11,13-14H2,1-4H3,(H,21,23)/t18-,19+/m1/s1.
What are the key properties of 3-[(dimethylamino)methyl]-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]benzamide?
3-[(dimethylamino)methyl]-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]benzamide has a molecular weight of 346.47 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]benzamide is sourced from PubChem (CID 91786755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).