N-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-methylbenzamide

C16H24N2O3 — CID 106658655

IUPACN-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC2COC(C)(C)OC2)cc1
InChIInChI=1S/C16H24N2O3/c1-12-4-6-13(7-5-12)15(19)18-9-8-17-14-10-20-16(2,3)21-11-14/h4-7,14,17H,8-11H2,1-3H3,(H,18,19)
InChIKeyWBEPCHGOHBCVOM-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.47
Rot. Bonds5

About N-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-methylbenzamide

N-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-methylbenzamide (PubChem CID 106658655) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is N-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-methylbenzamide
PubChem CID106658655
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC NameN-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC2COC(C)(C)OC2)cc1
InChIInChI=1S/C16H24N2O3/c1-12-4-6-13(7-5-12)15(19)18-9-8-17-14-10-20-16(2,3)21-11-14/h4-7,14,17H,8-11H2,1-3H3,(H,18,19)
InChIKeyWBEPCHGOHBCVOM-UHFFFAOYSA-N
XLogP1.47
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclopropylamino)ethyl]-4-methylbenzamide
CID 62662954
N-[2-[(3,3-dimethylcyclopentyl)amino]ethyl]-4-methylbenzamide
CID 80706039
N-[2-[(3,5-dimethylcyclohexyl)amino]ethyl]-4-methylbenzamide
CID 64751228
4-methyl-N-[2-[(4-methylcyclohexyl)amino]ethyl]benzamide
CID 60965036
N-[2-[(3-aminocyclobutyl)amino]ethyl]-4-methylbenzamide
CID 80560795
N-(2-acetamidoethyl)-4-methylbenzamide
CID 4186573
N-[2-[3-(cyclopropylamino)propanoylamino]ethyl]-4-methylbenzamide
CID 60965779
4-methyl-N-[2-(2-methyl-1,3-dioxan-2-yl)ethyl]benzamide
CID 110369745
4-methyl-N-[2-(methylamino)ethyl]benzamide
CID 59535801
4-methyl-N-[2-(3-oxobutanoylamino)ethyl]benzamide
CID 54880636
N-[2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]ethyl]-4-methylbenzamide
CID 115452960
4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzamide
CID 97180653

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-methylbenzamide (CID 106658655) is N-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCNC2COC(C)(C)OC2)cc1.
What is the InChIKey of N-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-methylbenzamide?
The InChIKey is WBEPCHGOHBCVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12-4-6-13(7-5-12)15(19)18-9-8-17-14-10-20-16(2,3)21-11-14/h4-7,14,17H,8-11H2,1-3H3,(H,18,19).
What are the key properties of N-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-methylbenzamide?
N-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-methylbenzamide has a molecular weight of 292.38 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-methylbenzamide is sourced from PubChem (CID 106658655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).