(2S)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,4-dioxane-2-carboxamide

C15H22N2O3 — CID 94160517

IUPAC(2S)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,4-dioxane-2-carboxamide
SMILESCN(C)Cc1ccccc1CNC(=O)[C@@H]1COCCO1
InChIInChI=1S/C15H22N2O3/c1-17(2)10-13-6-4-3-5-12(13)9-16-15(18)14-11-19-7-8-20-14/h3-6,14H,7-11H2,1-2H3,(H,16,18)/t14-/m0/s1
InChIKeySWAAUNOCFBTSBC-AWEZNQCLSA-N
MW278.35 g/mol
LogP0.78
Rot. Bonds5

About (2S)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,4-dioxane-2-carboxamide

(2S)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,4-dioxane-2-carboxamide (PubChem CID 94160517) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2S)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,4-dioxane-2-carboxamide
PubChem CID94160517
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2S)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,4-dioxane-2-carboxamide
SMILESCN(C)Cc1ccccc1CNC(=O)[C@@H]1COCCO1
InChIInChI=1S/C15H22N2O3/c1-17(2)10-13-6-4-3-5-12(13)9-16-15(18)14-11-19-7-8-20-14/h3-6,14H,7-11H2,1-2H3,(H,16,18)/t14-/m0/s1
InChIKeySWAAUNOCFBTSBC-AWEZNQCLSA-N
XLogP0.78
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,4-dioxane-2-carboxamide
CID 75461042
(2S)-N-[(5-methylthiophen-2-yl)methyl]-1,4-dioxane-2-carboxamide
CID 94200175
(2R,3S)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylmorpholine-3-carboxamide;dihydrochloride
CID 120938228
(2R)-N-(pyridin-4-ylmethyl)-1,4-dioxane-2-carboxamide
CID 94180635
(2S)-N-(pyridin-3-ylmethyl)-1,4-dioxane-2-carboxamide
CID 39890239
N-[[3-(aminomethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide
CID 62797794
N-(1H-benzimidazol-2-ylmethyl)-1,4-dioxane-2-carboxamide
CID 47178137
3-amino-N-[[2-[(dimethylamino)methyl]phenyl]methyl]propanamide
CID 61258455
4-amino-N-[[2-[(dimethylamino)methyl]phenyl]methyl]butanamide
CID 61260959
(2R)-2-benzyl-3-[[(2R)-1,4-dioxane-2-carbonyl]amino]propanoic acid
CID 125119461
N-[(2-ethylphenyl)methyl]morpholine-2-carboxamide
CID 64682849
3-amino-N-[[2-[(dimethylamino)methyl]phenyl]methyl]cyclopentane-1-carboxamide
CID 66010662

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of (2S)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,4-dioxane-2-carboxamide (CID 94160517) is (2S)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,4-dioxane-2-carboxamide is CN(C)Cc1ccccc1CNC(=O)[C@@H]1COCCO1.
What is the InChIKey of (2S)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,4-dioxane-2-carboxamide?
The InChIKey is SWAAUNOCFBTSBC-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-17(2)10-13-6-4-3-5-12(13)9-16-15(18)14-11-19-7-8-20-14/h3-6,14H,7-11H2,1-2H3,(H,16,18)/t14-/m0/s1.
What are the key properties of (2S)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,4-dioxane-2-carboxamide?
(2S)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,4-dioxane-2-carboxamide has a molecular weight of 278.35 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 94160517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).