4-[(2,2-dimethylpropanoylamino)methyl]-N-pyrrolidin-3-ylbenzamide;hydrochloride

C17H26ClN3O2 — CID 119450570

IUPAC4-[(2,2-dimethylpropanoylamino)methyl]-N-pyrrolidin-3-ylbenzamide;hydrochloride
SMILESCC(C)(C)C(=O)NCc1ccc(C(=O)NC2CCNC2)cc1.Cl
InChIInChI=1S/C17H25N3O2.ClH/c1-17(2,3)16(22)19-10-12-4-6-13(7-5-12)15(21)20-14-8-9-18-11-14;/h4-7,14,18H,8-11H2,1-3H3,(H,19,22)(H,20,21);1H
InChIKeyIWWVFLMMNUEESU-UHFFFAOYSA-N
MW339.87 g/mol
LogP1.86
Rot. Bonds4

About 4-[(2,2-dimethylpropanoylamino)methyl]-N-pyrrolidin-3-ylbenzamide;hydrochloride

4-[(2,2-dimethylpropanoylamino)methyl]-N-pyrrolidin-3-ylbenzamide;hydrochloride (PubChem CID 119450570) has the molecular formula C17H26ClN3O2 and a molecular weight of 339.87 g/mol. Its IUPAC name is 4-[(2,2-dimethylpropanoylamino)methyl]-N-pyrrolidin-3-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[(2,2-dimethylpropanoylamino)methyl]-N-pyrrolidin-3-ylbenzamide;hydrochloride
PubChem CID119450570
Molecular FormulaC17H26ClN3O2
Molecular Weight339.87 g/mol
Exact Mass339.17
IUPAC Name4-[(2,2-dimethylpropanoylamino)methyl]-N-pyrrolidin-3-ylbenzamide;hydrochloride
SMILESCC(C)(C)C(=O)NCc1ccc(C(=O)NC2CCNC2)cc1.Cl
InChIInChI=1S/C17H25N3O2.ClH/c1-17(2,3)16(22)19-10-12-4-6-13(7-5-12)15(21)20-14-8-9-18-11-14;/h4-7,14,18H,8-11H2,1-3H3,(H,19,22)(H,20,21);1H
InChIKeyIWWVFLMMNUEESU-UHFFFAOYSA-N
XLogP1.86
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(cyclopentanecarbonylamino)methyl]-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119452392
4-(acetamidomethyl)-N-piperidin-3-ylbenzamide
CID 119425557
4-ethyl-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79689710
cis-(1S,3R)-3-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]cyclopentane-1-carboxylic acid
CID 120676313
4-acetyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119449499
4-decyl-N-[(3S)-pyrrolidin-3-yl]benzamide;hydrochloride
CID 162755757
4-bromo-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119453836
4-hydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79689032
4-[4-[2-(methylamino)-2-oxoethyl]phenyl]-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 126445059
N-[[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]-2,2-dimethylpropanamide
CID 120655760
4-ethoxy-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119453188
4-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 79685775

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethylpropanoylamino)methyl]-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The IUPAC name of 4-[(2,2-dimethylpropanoylamino)methyl]-N-pyrrolidin-3-ylbenzamide;hydrochloride (CID 119450570) is 4-[(2,2-dimethylpropanoylamino)methyl]-N-pyrrolidin-3-ylbenzamide;hydrochloride.
What is the SMILES notation for 4-[(2,2-dimethylpropanoylamino)methyl]-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The canonical SMILES for 4-[(2,2-dimethylpropanoylamino)methyl]-N-pyrrolidin-3-ylbenzamide;hydrochloride is CC(C)(C)C(=O)NCc1ccc(C(=O)NC2CCNC2)cc1.Cl.
What is the InChIKey of 4-[(2,2-dimethylpropanoylamino)methyl]-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The InChIKey is IWWVFLMMNUEESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.ClH/c1-17(2,3)16(22)19-10-12-4-6-13(7-5-12)15(21)20-14-8-9-18-11-14;/h4-7,14,18H,8-11H2,1-3H3,(H,19,22)(H,20,21);1H.
What are the key properties of 4-[(2,2-dimethylpropanoylamino)methyl]-N-pyrrolidin-3-ylbenzamide;hydrochloride?
4-[(2,2-dimethylpropanoylamino)methyl]-N-pyrrolidin-3-ylbenzamide;hydrochloride has a molecular weight of 339.87 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethylpropanoylamino)methyl]-N-pyrrolidin-3-ylbenzamide;hydrochloride is sourced from PubChem (CID 119450570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).