3-[[(3S)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide

C16H24N2O3 — CID 95717628

IUPAC3-[[(3S)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide
SMILESNC(=O)c1cccc(C[C@H]2CCN(CCOCCO)C2)c1
InChIInChI=1S/C16H24N2O3/c17-16(20)15-3-1-2-13(11-15)10-14-4-5-18(12-14)6-8-21-9-7-19/h1-3,11,14,19H,4-10,12H2,(H2,17,20)/t14-/m1/s1
InChIKeyUKGRMGKTNDDLTD-CQSZACIVSA-N
MW292.38 g/mol
LogP0.66
Rot. Bonds8

About 3-[[(3S)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide

3-[[(3S)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide (PubChem CID 95717628) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[[(3S)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[(3S)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide
PubChem CID95717628
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[[(3S)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide
SMILESNC(=O)c1cccc(C[C@H]2CCN(CCOCCO)C2)c1
InChIInChI=1S/C16H24N2O3/c17-16(20)15-3-1-2-13(11-15)10-14-4-5-18(12-14)6-8-21-9-7-19/h1-3,11,14,19H,4-10,12H2,(H2,17,20)/t14-/m1/s1
InChIKeyUKGRMGKTNDDLTD-CQSZACIVSA-N
XLogP0.66
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(3R)-1-[2-(azepan-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide
CID 95711699
3-[[(3R)-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 97121773
3-[[(3S)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]benzamide
CID 95708426
3-[[(3S)-1-(azepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]benzamide
CID 95719377
3-[[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]methyl]benzamide
CID 72851048
3-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 97134086
3-[[(3S)-1-[(4-imidazol-1-ylphenyl)methyl]pyrrolidin-3-yl]methyl]benzamide
CID 97119273
3-[[1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 72896647
3-[(3-aminopyrrolidin-1-yl)methyl]benzamide;hydrochloride
CID 119917602
3-[[(3S)-1-[2-(2,3-dimethylphenoxy)acetyl]pyrrolidin-3-yl]methyl]benzamide
CID 95729048
1-[3-[(1-methylpyrrolidin-3-yl)methyl]phenyl]ethanone
CID 105471558
3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzamide
CID 103992655

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 3-[[(3S)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide (CID 95717628) is 3-[[(3S)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 3-[[(3S)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 3-[[(3S)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide is NC(=O)c1cccc(C[C@H]2CCN(CCOCCO)C2)c1.
What is the InChIKey of 3-[[(3S)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is UKGRMGKTNDDLTD-CQSZACIVSA-N. The full InChI is InChI=1S/C16H24N2O3/c17-16(20)15-3-1-2-13(11-15)10-14-4-5-18(12-14)6-8-21-9-7-19/h1-3,11,14,19H,4-10,12H2,(H2,17,20)/t14-/m1/s1.
What are the key properties of 3-[[(3S)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide?
3-[[(3S)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 292.38 g/mol, XLogP of 0.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 95717628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).