3,5-dichloro-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzamide

C15H20Cl2N2O2 — CID 72926011

IUPAC3,5-dichloro-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzamide
SMILESCCO[C@H]1CN(C)C[C@@H]1NC(=O)c1cc(Cl)c(C)c(Cl)c1
InChIInChI=1S/C15H20Cl2N2O2/c1-4-21-14-8-19(3)7-13(14)18-15(20)10-5-11(16)9(2)12(17)6-10/h5-6,13-14H,4,7-8H2,1-3H3,(H,18,20)/t13-,14-/m0/s1
InChIKeyIZLSHFKUZYAETQ-KBPBESRZSA-N
MW331.24 g/mol
LogP2.75
Rot. Bonds4

About 3,5-dichloro-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzamide

3,5-dichloro-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzamide (PubChem CID 72926011) has the molecular formula C15H20Cl2N2O2 and a molecular weight of 331.24 g/mol. Its IUPAC name is 3,5-dichloro-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzamide
PubChem CID72926011
Molecular FormulaC15H20Cl2N2O2
Molecular Weight331.24 g/mol
Exact Mass330.09
IUPAC Name3,5-dichloro-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzamide
SMILESCCO[C@H]1CN(C)C[C@@H]1NC(=O)c1cc(Cl)c(C)c(Cl)c1
InChIInChI=1S/C15H20Cl2N2O2/c1-4-21-14-8-19(3)7-13(14)18-15(20)10-5-11(16)9(2)12(17)6-10/h5-6,13-14H,4,7-8H2,1-3H3,(H,18,20)/t13-,14-/m0/s1
InChIKeyIZLSHFKUZYAETQ-KBPBESRZSA-N
XLogP2.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-dichloro-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide
CID 91783951
N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 91836549
N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 131926128
2-(4-chloro-3-methylpyrazol-1-yl)-N-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]acetamide
CID 133266960
3-(1,3-dihydroisoindol-2-yl)-N-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide
CID 133265917
5-(2-chlorophenyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]furan-2-carboxamide
CID 70786517
3-(2-amino-6-methylpyrimidin-4-yl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide
CID 118793940
N-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 133266460
N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
CID 91793755
3,5-dichloro-4-methyl-N-(5-oxo-1-propylpyrrolidin-3-yl)benzamide
CID 72884702
N-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]quinoxaline-2-carboxamide
CID 133266039
N-(4-ethoxy-1-methylpyrrolidin-3-yl)-1-(4-methylphenyl)cyclopropane-1-carboxamide
CID 156609764

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzamide?
The IUPAC name of 3,5-dichloro-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzamide (CID 72926011) is 3,5-dichloro-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzamide.
What is the SMILES notation for 3,5-dichloro-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzamide?
The canonical SMILES for 3,5-dichloro-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzamide is CCO[C@H]1CN(C)C[C@@H]1NC(=O)c1cc(Cl)c(C)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzamide?
The InChIKey is IZLSHFKUZYAETQ-KBPBESRZSA-N. The full InChI is InChI=1S/C15H20Cl2N2O2/c1-4-21-14-8-19(3)7-13(14)18-15(20)10-5-11(16)9(2)12(17)6-10/h5-6,13-14H,4,7-8H2,1-3H3,(H,18,20)/t13-,14-/m0/s1.
What are the key properties of 3,5-dichloro-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzamide?
3,5-dichloro-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzamide has a molecular weight of 331.24 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzamide is sourced from PubChem (CID 72926011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).