3-chloro-2-methyl-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide

C16H23ClN2O — CID 46882910

IUPAC3-chloro-2-methyl-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide
SMILESCc1c(Cl)cccc1C(=O)N(CC(C)C)[C@H]1CCNC1
InChIInChI=1S/C16H23ClN2O/c1-11(2)10-19(13-7-8-18-9-13)16(20)14-5-4-6-15(17)12(14)3/h4-6,11,13,18H,7-10H2,1-3H3/t13-/m0/s1
InChIKeyVJADHLVJCCCGKY-ZDUSSCGKSA-N
MW294.83 g/mol
LogP3.11
Rot. Bonds4

About 3-chloro-2-methyl-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide

3-chloro-2-methyl-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide (PubChem CID 46882910) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide
PubChem CID46882910
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name3-chloro-2-methyl-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide
SMILESCc1c(Cl)cccc1C(=O)N(CC(C)C)[C@H]1CCNC1
InChIInChI=1S/C16H23ClN2O/c1-11(2)10-19(13-7-8-18-9-13)16(20)14-5-4-6-15(17)12(14)3/h4-6,11,13,18H,7-10H2,1-3H3/t13-/m0/s1
InChIKeyVJADHLVJCCCGKY-ZDUSSCGKSA-N
XLogP3.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide?
The IUPAC name of 3-chloro-2-methyl-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide (CID 46882910) is 3-chloro-2-methyl-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 3-chloro-2-methyl-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide?
The canonical SMILES for 3-chloro-2-methyl-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide is Cc1c(Cl)cccc1C(=O)N(CC(C)C)[C@H]1CCNC1.
What is the InChIKey of 3-chloro-2-methyl-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide?
The InChIKey is VJADHLVJCCCGKY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-11(2)10-19(13-7-8-18-9-13)16(20)14-5-4-6-15(17)12(14)3/h4-6,11,13,18H,7-10H2,1-3H3/t13-/m0/s1.
What are the key properties of 3-chloro-2-methyl-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide?
3-chloro-2-methyl-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide has a molecular weight of 294.83 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 46882910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).