N-hexyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide

C15H29NO6 — CID 18649779

IUPACN-hexyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide
SMILESC=CC(=O)N(CCCCCC)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C15H29NO6/c1-3-5-6-7-8-16(13(20)4-2)9-11(18)14(21)15(22)12(19)10-17/h4,11-12,14-15,17-19,21-22H,2-3,5-10H2,1H3/t11-,12+,14+,15+/m0/s1
InChIKeyNMCXDEQQVUIOSI-CTHBEMJXSA-N
MW319.40 g/mol
LogP-0.98
Rot. Bonds12

About N-hexyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide

N-hexyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide (PubChem CID 18649779) has the molecular formula C15H29NO6 and a molecular weight of 319.40 g/mol. Its IUPAC name is N-hexyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide.

Molecular Properties

Compound NameN-hexyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide
PubChem CID18649779
Molecular FormulaC15H29NO6
Molecular Weight319.40 g/mol
Exact Mass319.20
IUPAC NameN-hexyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide
SMILESC=CC(=O)N(CCCCCC)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C15H29NO6/c1-3-5-6-7-8-16(13(20)4-2)9-11(18)14(21)15(22)12(19)10-17/h4,11-12,14-15,17-19,21-22H,2-3,5-10H2,1H3/t11-,12+,14+,15+/m0/s1
InChIKeyNMCXDEQQVUIOSI-CTHBEMJXSA-N
XLogP-0.98
TPSA121.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 5-0.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-hexyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide with MolForge

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Related Compounds

Fosaprepitant Impurity 60
CID 15929706
N-Acryloyl-D-glucamine
CID 18639241
N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide
CID 298262
N,2-dimethyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide
CID 14766067
N-(beta-D-glucopyranosyl)-N-octylacrylamide
CID 10521450
N-(beta-D-glucopyranosyl)-N-tetradecyl-acrylamide
CID 10670262
N-(1,3,4,5,6-pentahydroxyhexan-2-yl)prop-2-enamide
CID 14766062
N-acryloyl-N-methyl-1-amino-1-deoxy-D-glucitol
CID 14766065
N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide
CID 15929707
N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide
CID 15929708
N-methyl-N-(3,4,5-trihydroxy-6-methyloxan-2-yl)prop-2-enamide
CID 18546543
N-(2-hydroxyethyl)-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide
CID 18649777

Frequently Asked Questions

What is the IUPAC name of N-hexyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide?
The IUPAC name of N-hexyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide (CID 18649779) is N-hexyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide.
What is the SMILES notation for N-hexyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide?
The canonical SMILES for N-hexyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide is C=CC(=O)N(CCCCCC)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of N-hexyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide?
The InChIKey is NMCXDEQQVUIOSI-CTHBEMJXSA-N. The full InChI is InChI=1S/C15H29NO6/c1-3-5-6-7-8-16(13(20)4-2)9-11(18)14(21)15(22)12(19)10-17/h4,11-12,14-15,17-19,21-22H,2-3,5-10H2,1H3/t11-,12+,14+,15+/m0/s1.
What are the key properties of N-hexyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide?
N-hexyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide has a molecular weight of 319.40 g/mol, XLogP of -0.98, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide is sourced from PubChem (CID 18649779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).