N-[[(2S,3R,4S)-3,4-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-2-yl]methyl]benzamide

C17H26N2O5 — CID 45255047

IUPACN-[[(2S,3R,4S)-3,4-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-2-yl]methyl]benzamide
SMILESCOCCOCCN1C[C@H](O)[C@H](O)[C@@H]1CNC(=O)c1ccccc1
InChIInChI=1S/C17H26N2O5/c1-23-9-10-24-8-7-19-12-15(20)16(21)14(19)11-18-17(22)13-5-3-2-4-6-13/h2-6,14-16,20-21H,7-12H2,1H3,(H,18,22)/t14-,15-,16+/m0/s1
InChIKeyBHQLVYVEZATEAH-HRCADAONSA-N
MW338.40 g/mol
LogP-0.51
Rot. Bonds9

About N-[[(2S,3R,4S)-3,4-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-2-yl]methyl]benzamide

N-[[(2S,3R,4S)-3,4-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-2-yl]methyl]benzamide (PubChem CID 45255047) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is N-[[(2S,3R,4S)-3,4-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(2S,3R,4S)-3,4-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-2-yl]methyl]benzamide
PubChem CID45255047
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC NameN-[[(2S,3R,4S)-3,4-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-2-yl]methyl]benzamide
SMILESCOCCOCCN1C[C@H](O)[C@H](O)[C@@H]1CNC(=O)c1ccccc1
InChIInChI=1S/C17H26N2O5/c1-23-9-10-24-8-7-19-12-15(20)16(21)14(19)11-18-17(22)13-5-3-2-4-6-13/h2-6,14-16,20-21H,7-12H2,1H3,(H,18,22)/t14-,15-,16+/m0/s1
InChIKeyBHQLVYVEZATEAH-HRCADAONSA-N
XLogP-0.51
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2R,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]benzamide
CID 67405820
N-[3-(2-methoxyethoxy)propyl]-4-phenylbenzamide
CID 134029636
N-[2-[2-(methylamino)ethoxy]ethyl]benzamide
CID 166579726
4-bromo-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide
CID 95238744
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[4-(2-methoxyethyl)phenyl]pentyl]piperidine-3,4,5-triol
CID 166625089
4-bromo-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]benzamide
CID 16895556
N-[(4-bromocyclohexyl)methyl]benzamide
CID 106134088
N-[2-[2-(2-chloroethoxy)ethoxy]ethyl]benzamide
CID 126723293
N-[2-(cyclopropylmethylamino)-2-oxoethyl]benzamide
CID 25469630
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butane;methyl benzoate
CID 146469280
N-[2-[(1,2,3-trimethyl-1,3,2-diazaphospholidin-2-ium-2-yl)oxy]ethyl]benzamide
CID 25198708
4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]benzoic acid
CID 54926955

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,4S)-3,4-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of N-[[(2S,3R,4S)-3,4-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-2-yl]methyl]benzamide (CID 45255047) is N-[[(2S,3R,4S)-3,4-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[(2S,3R,4S)-3,4-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for N-[[(2S,3R,4S)-3,4-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-2-yl]methyl]benzamide is COCCOCCN1C[C@H](O)[C@H](O)[C@@H]1CNC(=O)c1ccccc1.
What is the InChIKey of N-[[(2S,3R,4S)-3,4-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-2-yl]methyl]benzamide?
The InChIKey is BHQLVYVEZATEAH-HRCADAONSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-23-9-10-24-8-7-19-12-15(20)16(21)14(19)11-18-17(22)13-5-3-2-4-6-13/h2-6,14-16,20-21H,7-12H2,1H3,(H,18,22)/t14-,15-,16+/m0/s1.
What are the key properties of N-[[(2S,3R,4S)-3,4-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-2-yl]methyl]benzamide?
N-[[(2S,3R,4S)-3,4-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-2-yl]methyl]benzamide has a molecular weight of 338.40 g/mol, XLogP of -0.51, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R,4S)-3,4-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 45255047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).