N-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

C20H32N2O2 — CID 95862431

IUPACN-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
SMILESCN1CC[C@](C)(CN(C)C(=O)c2cccc(CCC(C)(C)O)c2)C1
InChIInChI=1S/C20H32N2O2/c1-19(2,24)10-9-16-7-6-8-17(13-16)18(23)22(5)15-20(3)11-12-21(4)14-20/h6-8,13,24H,9-12,14-15H2,1-5H3/t20-/m0/s1
InChIKeyXLSAVRCWCRCXIS-FQEVSTJZSA-N
MW332.49 g/mol
LogP2.80
Rot. Bonds6

About N-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

N-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide (PubChem CID 95862431) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is N-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
PubChem CID95862431
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC NameN-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
SMILESCN1CC[C@](C)(CN(C)C(=O)c2cccc(CCC(C)(C)O)c2)C1
InChIInChI=1S/C20H32N2O2/c1-19(2,24)10-9-16-7-6-8-17(13-16)18(23)22(5)15-20(3)11-12-21(4)14-20/h6-8,13,24H,9-12,14-15H2,1-5H3/t20-/m0/s1
InChIKeyXLSAVRCWCRCXIS-FQEVSTJZSA-N
XLogP2.80
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1,3-dimethyl-3-pyrrolidinyl)methyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
CID 56903953
4-(4-{[4-(Cyclopentylmethyl)-1-piperazinyl]carbonyl}phenyl)-2-methyl-2-butanol
CID 56912255
2-methyl-4-(3-{[(2S)-2-(1-pyrrolidinylmethyl)-1-pyrrolidinyl]carbonyl}phenyl)-2-butanol
CID 70710566
1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-L-prolinamide
CID 70717118
3-(Pyrrolidin-1-ylmethyl)-1-(2,4,5-trimethylbenzoyl)piperidin-3-OL
CID 70719016
N-(2-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-piperidinyl}ethyl)acetamide
CID 70738477
(1R*,3S*)-7-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol
CID 70749337
(4S)-4-amino-N-ethyl-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-L-prolinamide
CID 70756721
2-Methyl-4-[3-(3-oxa-9-azaspiro[5.5]undec-9-ylcarbonyl)phenyl]-2-butanol
CID 70766575
4-(3-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]carbonyl}phenyl)-2-methyl-2-butanol
CID 70769674
N-ethyl-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-L-prolinamide
CID 70788441
1-(7-Benzoyl-2,7-diazaspiro[4.5]decan-2-yl)ethanone
CID 118741180

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide?
The IUPAC name of N-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide (CID 95862431) is N-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide.
What is the SMILES notation for N-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide?
The canonical SMILES for N-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide is CN1CC[C@](C)(CN(C)C(=O)c2cccc(CCC(C)(C)O)c2)C1.
What is the InChIKey of N-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide?
The InChIKey is XLSAVRCWCRCXIS-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-19(2,24)10-9-16-7-6-8-17(13-16)18(23)22(5)15-20(3)11-12-21(4)14-20/h6-8,13,24H,9-12,14-15H2,1-5H3/t20-/m0/s1.
What are the key properties of N-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide?
N-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide has a molecular weight of 332.49 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide is sourced from PubChem (CID 95862431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).