N-[(2S,4R,5R)-2-(4-aminophenyl)-4-methyl-1,3-dioxan-5-yl]benzamide

C18H20N2O3 — CID 11324408

IUPACN-[(2S,4R,5R)-2-(4-aminophenyl)-4-methyl-1,3-dioxan-5-yl]benzamide
SMILESC[C@H]1O[C@@H](c2ccc(N)cc2)OC[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C18H20N2O3/c1-12-16(20-17(21)13-5-3-2-4-6-13)11-22-18(23-12)14-7-9-15(19)10-8-14/h2-10,12,16,18H,11,19H2,1H3,(H,20,21)/t12-,16-,18+/m1/s1
InChIKeyCGPFPXGLWRXWDL-NJAPINKUSA-N
MW312.37 g/mol
LogP2.50
Rot. Bonds3

About N-[(2S,4R,5R)-2-(4-aminophenyl)-4-methyl-1,3-dioxan-5-yl]benzamide

N-[(2S,4R,5R)-2-(4-aminophenyl)-4-methyl-1,3-dioxan-5-yl]benzamide (PubChem CID 11324408) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-[(2S,4R,5R)-2-(4-aminophenyl)-4-methyl-1,3-dioxan-5-yl]benzamide.

Molecular Properties

Compound NameN-[(2S,4R,5R)-2-(4-aminophenyl)-4-methyl-1,3-dioxan-5-yl]benzamide
PubChem CID11324408
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC NameN-[(2S,4R,5R)-2-(4-aminophenyl)-4-methyl-1,3-dioxan-5-yl]benzamide
SMILESC[C@H]1O[C@@H](c2ccc(N)cc2)OC[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C18H20N2O3/c1-12-16(20-17(21)13-5-3-2-4-6-13)11-22-18(23-12)14-7-9-15(19)10-8-14/h2-10,12,16,18H,11,19H2,1H3,(H,20,21)/t12-,16-,18+/m1/s1
InChIKeyCGPFPXGLWRXWDL-NJAPINKUSA-N
XLogP2.50
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-1,3-dioxan-2-yl]benzoic acid
CID 85342909
N-(2-benzamidocyclobutyl)benzamide
CID 58037122
N-(2-hydroxycyclopropyl)benzamide
CID 175468011
N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]benzamide
CID 137348171
N-[(2S,4aR,6R,7R,8S,8aR)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]benzamide
CID 124918908
N-[(2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]benzamide
CID 39355615
N-[(1R)-2-methylcyclohexyl]benzamide
CID 137472316
N-[(1S,2R)-2-phenylcyclopropyl]benzamide
CID 7350127
[(3R)-3,4-diacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 134558439
N-[(2R,3R)-2-methylpiperidin-3-yl]benzamide
CID 124511336
[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]-phenylmethanone
CID 23243414
[(2S,3R,4R,5R)-5-benzamido-2-methoxy-3-methylsulfonyloxyoxan-4-yl] methanesulfonate
CID 98535617

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,5R)-2-(4-aminophenyl)-4-methyl-1,3-dioxan-5-yl]benzamide?
The IUPAC name of N-[(2S,4R,5R)-2-(4-aminophenyl)-4-methyl-1,3-dioxan-5-yl]benzamide (CID 11324408) is N-[(2S,4R,5R)-2-(4-aminophenyl)-4-methyl-1,3-dioxan-5-yl]benzamide.
What is the SMILES notation for N-[(2S,4R,5R)-2-(4-aminophenyl)-4-methyl-1,3-dioxan-5-yl]benzamide?
The canonical SMILES for N-[(2S,4R,5R)-2-(4-aminophenyl)-4-methyl-1,3-dioxan-5-yl]benzamide is C[C@H]1O[C@@H](c2ccc(N)cc2)OC[C@H]1NC(=O)c1ccccc1.
What is the InChIKey of N-[(2S,4R,5R)-2-(4-aminophenyl)-4-methyl-1,3-dioxan-5-yl]benzamide?
The InChIKey is CGPFPXGLWRXWDL-NJAPINKUSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-12-16(20-17(21)13-5-3-2-4-6-13)11-22-18(23-12)14-7-9-15(19)10-8-14/h2-10,12,16,18H,11,19H2,1H3,(H,20,21)/t12-,16-,18+/m1/s1.
What are the key properties of N-[(2S,4R,5R)-2-(4-aminophenyl)-4-methyl-1,3-dioxan-5-yl]benzamide?
N-[(2S,4R,5R)-2-(4-aminophenyl)-4-methyl-1,3-dioxan-5-yl]benzamide has a molecular weight of 312.37 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R,5R)-2-(4-aminophenyl)-4-methyl-1,3-dioxan-5-yl]benzamide is sourced from PubChem (CID 11324408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).