4-amino-3-(1,4-dioxan-2-ylmethylamino)-N,N-dimethylbenzamide

C14H21N3O3 — CID 63360796

IUPAC4-amino-3-(1,4-dioxan-2-ylmethylamino)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N)c(NCC2COCCO2)c1
InChIInChI=1S/C14H21N3O3/c1-17(2)14(18)10-3-4-12(15)13(7-10)16-8-11-9-19-5-6-20-11/h3-4,7,11,16H,5-6,8-9,15H2,1-2H3
InChIKeyIYTLSBFYXHZORS-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.80
Rot. Bonds4

About 4-amino-3-(1,4-dioxan-2-ylmethylamino)-N,N-dimethylbenzamide

4-amino-3-(1,4-dioxan-2-ylmethylamino)-N,N-dimethylbenzamide (PubChem CID 63360796) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-amino-3-(1,4-dioxan-2-ylmethylamino)-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-amino-3-(1,4-dioxan-2-ylmethylamino)-N,N-dimethylbenzamide
PubChem CID63360796
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-amino-3-(1,4-dioxan-2-ylmethylamino)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N)c(NCC2COCCO2)c1
InChIInChI=1S/C14H21N3O3/c1-17(2)14(18)10-3-4-12(15)13(7-10)16-8-11-9-19-5-6-20-11/h3-4,7,11,16H,5-6,8-9,15H2,1-2H3
InChIKeyIYTLSBFYXHZORS-UHFFFAOYSA-N
XLogP0.80
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(1,4-dioxan-2-ylmethylamino)-N-methylbenzenesulfonamide
CID 82898527
4-amino-N,N-dimethyl-3-[(3-methylcyclopentyl)methylamino]benzamide
CID 107411309
methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate
CID 135141200
N,N,4-trimethyl-3-(oxolan-3-ylmethylamino)benzamide
CID 43695009
4-amino-3-[(4-hydroxyoxan-4-yl)methylamino]-N,N-dimethylbenzamide
CID 81133978
4-amino-N,N-dimethyl-3-(oxan-4-ylamino)benzamide
CID 63360793
4-amino-N,N-dimethyl-3-[(1-methylcyclopentyl)methylamino]benzamide
CID 63821309
4-amino-N-hydroxy-3-[[(2S)-oxetan-2-yl]methylamino]benzamide
CID 178171731
4-amino-N,N-dimethyl-3-[(5-methylfuran-2-yl)methylamino]benzamide
CID 63358984
3-amino-N,N-dimethyl-4-(oxan-4-ylmethylamino)benzamide
CID 82989654
4-amino-N-methyl-3-(oxolan-2-ylmethylamino)benzamide
CID 63356726
4-amino-3-(3-cyclopentylpropylamino)-N,N-dimethylbenzamide
CID 106007203

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(1,4-dioxan-2-ylmethylamino)-N,N-dimethylbenzamide?
The IUPAC name of 4-amino-3-(1,4-dioxan-2-ylmethylamino)-N,N-dimethylbenzamide (CID 63360796) is 4-amino-3-(1,4-dioxan-2-ylmethylamino)-N,N-dimethylbenzamide.
What is the SMILES notation for 4-amino-3-(1,4-dioxan-2-ylmethylamino)-N,N-dimethylbenzamide?
The canonical SMILES for 4-amino-3-(1,4-dioxan-2-ylmethylamino)-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(N)c(NCC2COCCO2)c1.
What is the InChIKey of 4-amino-3-(1,4-dioxan-2-ylmethylamino)-N,N-dimethylbenzamide?
The InChIKey is IYTLSBFYXHZORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-17(2)14(18)10-3-4-12(15)13(7-10)16-8-11-9-19-5-6-20-11/h3-4,7,11,16H,5-6,8-9,15H2,1-2H3.
What are the key properties of 4-amino-3-(1,4-dioxan-2-ylmethylamino)-N,N-dimethylbenzamide?
4-amino-3-(1,4-dioxan-2-ylmethylamino)-N,N-dimethylbenzamide has a molecular weight of 279.34 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(1,4-dioxan-2-ylmethylamino)-N,N-dimethylbenzamide is sourced from PubChem (CID 63360796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).