4-(methylamino)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]benzamide

C15H23N3O4 — CID 11034233

IUPAC4-(methylamino)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]benzamide
SMILESCNc1ccc(C(=O)NC[C@H]2N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C15H23N3O4/c1-8-12(19)14(21)13(20)11(18-8)7-17-15(22)9-3-5-10(16-2)6-4-9/h3-6,8,11-14,16,18-21H,7H2,1-2H3,(H,17,22)/t8-,11+,12+,13+,14+/m0/s1
InChIKeyKACLJKQCZREUTJ-CWTILBNLSA-N
MW309.37 g/mol
LogP-1.10
Rot. Bonds4

About 4-(methylamino)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]benzamide

4-(methylamino)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]benzamide (PubChem CID 11034233) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-(methylamino)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(methylamino)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]benzamide
PubChem CID11034233
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name4-(methylamino)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]benzamide
SMILESCNc1ccc(C(=O)NC[C@H]2N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C15H23N3O4/c1-8-12(19)14(21)13(20)11(18-8)7-17-15(22)9-3-5-10(16-2)6-4-9/h3-6,8,11-14,16,18-21H,7H2,1-2H3,(H,17,22)/t8-,11+,12+,13+,14+/m0/s1
InChIKeyKACLJKQCZREUTJ-CWTILBNLSA-N
XLogP-1.10
TPSA113.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.37
LogP ≤ 5-1.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]benzamide?
The IUPAC name of 4-(methylamino)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]benzamide (CID 11034233) is 4-(methylamino)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]benzamide.
What is the SMILES notation for 4-(methylamino)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]benzamide?
The canonical SMILES for 4-(methylamino)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]benzamide is CNc1ccc(C(=O)NC[C@H]2N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of 4-(methylamino)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]benzamide?
The InChIKey is KACLJKQCZREUTJ-CWTILBNLSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-8-12(19)14(21)13(20)11(18-8)7-17-15(22)9-3-5-10(16-2)6-4-9/h3-6,8,11-14,16,18-21H,7H2,1-2H3,(H,17,22)/t8-,11+,12+,13+,14+/m0/s1.
What are the key properties of 4-(methylamino)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]benzamide?
4-(methylamino)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]benzamide has a molecular weight of 309.37 g/mol, XLogP of -1.10, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl]benzamide is sourced from PubChem (CID 11034233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).