N-(2-chloro-5-methylphenyl)-3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzamide

C19H21ClN2O2 — CID 50965444

IUPACN-(2-chloro-5-methylphenyl)-3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzamide
SMILESCc1ccc(Cl)c(NC(=O)c2cccc(CN3CC[C@H](O)C3)c2)c1
InChIInChI=1S/C19H21ClN2O2/c1-13-5-6-17(20)18(9-13)21-19(24)15-4-2-3-14(10-15)11-22-8-7-16(23)12-22/h2-6,9-10,16,23H,7-8,11-12H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeyLALMWLKMGZHPBH-INIZCTEOSA-N
MW344.84 g/mol
LogP3.47
Rot. Bonds4

About N-(2-chloro-5-methylphenyl)-3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzamide

N-(2-chloro-5-methylphenyl)-3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzamide (PubChem CID 50965444) has the molecular formula C19H21ClN2O2 and a molecular weight of 344.84 g/mol. Its IUPAC name is N-(2-chloro-5-methylphenyl)-3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(2-chloro-5-methylphenyl)-3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzamide
PubChem CID50965444
Molecular FormulaC19H21ClN2O2
Molecular Weight344.84 g/mol
Exact Mass344.13
IUPAC NameN-(2-chloro-5-methylphenyl)-3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzamide
SMILESCc1ccc(Cl)c(NC(=O)c2cccc(CN3CC[C@H](O)C3)c2)c1
InChIInChI=1S/C19H21ClN2O2/c1-13-5-6-17(20)18(9-13)21-19(24)15-4-2-3-14(10-15)11-22-8-7-16(23)12-22/h2-6,9-10,16,23H,7-8,11-12H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeyLALMWLKMGZHPBH-INIZCTEOSA-N
XLogP3.47
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-methylphenyl)-3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzamide?
The IUPAC name of N-(2-chloro-5-methylphenyl)-3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzamide (CID 50965444) is N-(2-chloro-5-methylphenyl)-3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzamide.
What is the SMILES notation for N-(2-chloro-5-methylphenyl)-3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzamide?
The canonical SMILES for N-(2-chloro-5-methylphenyl)-3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzamide is Cc1ccc(Cl)c(NC(=O)c2cccc(CN3CC[C@H](O)C3)c2)c1.
What is the InChIKey of N-(2-chloro-5-methylphenyl)-3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzamide?
The InChIKey is LALMWLKMGZHPBH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21ClN2O2/c1-13-5-6-17(20)18(9-13)21-19(24)15-4-2-3-14(10-15)11-22-8-7-16(23)12-22/h2-6,9-10,16,23H,7-8,11-12H2,1H3,(H,21,24)/t16-/m0/s1.
What are the key properties of N-(2-chloro-5-methylphenyl)-3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzamide?
N-(2-chloro-5-methylphenyl)-3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzamide has a molecular weight of 344.84 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methylphenyl)-3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzamide is sourced from PubChem (CID 50965444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).