N-[(5-chloro-2-ethoxyphenyl)methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methylacetamide

C18H28ClN3O2 — CID 91829225

IUPACN-[(5-chloro-2-ethoxyphenyl)methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methylacetamide
SMILESCCOc1ccc(Cl)cc1CN(C)C(=O)CN1CCC(N(C)C)C1
InChIInChI=1S/C18H28ClN3O2/c1-5-24-17-7-6-15(19)10-14(17)11-21(4)18(23)13-22-9-8-16(12-22)20(2)3/h6-7,10,16H,5,8-9,11-13H2,1-4H3
InChIKeyIOPGDDSIYBQEMJ-UHFFFAOYSA-N
MW353.89 g/mol
LogP2.33
Rot. Bonds7

About N-[(5-chloro-2-ethoxyphenyl)methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methylacetamide

N-[(5-chloro-2-ethoxyphenyl)methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methylacetamide (PubChem CID 91829225) has the molecular formula C18H28ClN3O2 and a molecular weight of 353.89 g/mol. Its IUPAC name is N-[(5-chloro-2-ethoxyphenyl)methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(5-chloro-2-ethoxyphenyl)methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methylacetamide
PubChem CID91829225
Molecular FormulaC18H28ClN3O2
Molecular Weight353.89 g/mol
Exact Mass353.19
IUPAC NameN-[(5-chloro-2-ethoxyphenyl)methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methylacetamide
SMILESCCOc1ccc(Cl)cc1CN(C)C(=O)CN1CCC(N(C)C)C1
InChIInChI=1S/C18H28ClN3O2/c1-5-24-17-7-6-15(19)10-14(17)11-21(4)18(23)13-22-9-8-16(12-22)20(2)3/h6-7,10,16H,5,8-9,11-13H2,1-4H3
InChIKeyIOPGDDSIYBQEMJ-UHFFFAOYSA-N
XLogP2.33
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methylacetamide
CID 91841851
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-methylacetamide
CID 124752699
2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide
CID 91833363
(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 171624938
1-[(5-chloro-2-ethoxyphenyl)methyl]-3-methylpiperidine
CID 177027739
1-[(5-chloro-2-ethoxyphenyl)methyl]-1-methyl-3-[(1-propan-2-ylimidazol-2-yl)methyl]urea
CID 122564585
2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]acetamide
CID 124756945
(2R)-1-(5-chloro-2-methoxybenzoyl)-N-[(2-ethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 95278534
tert-butyl N-[[(3R)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 171625154
1-(2-aminoethyl)-N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyltriazole-4-carboxamide
CID 70755136
2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide
CID 91764570
1-(3-bromo-4-methoxyphenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 63165013

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-ethoxyphenyl)methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methylacetamide?
The IUPAC name of N-[(5-chloro-2-ethoxyphenyl)methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methylacetamide (CID 91829225) is N-[(5-chloro-2-ethoxyphenyl)methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methylacetamide.
What is the SMILES notation for N-[(5-chloro-2-ethoxyphenyl)methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methylacetamide?
The canonical SMILES for N-[(5-chloro-2-ethoxyphenyl)methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methylacetamide is CCOc1ccc(Cl)cc1CN(C)C(=O)CN1CCC(N(C)C)C1.
What is the InChIKey of N-[(5-chloro-2-ethoxyphenyl)methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methylacetamide?
The InChIKey is IOPGDDSIYBQEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O2/c1-5-24-17-7-6-15(19)10-14(17)11-21(4)18(23)13-22-9-8-16(12-22)20(2)3/h6-7,10,16H,5,8-9,11-13H2,1-4H3.
What are the key properties of N-[(5-chloro-2-ethoxyphenyl)methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methylacetamide?
N-[(5-chloro-2-ethoxyphenyl)methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methylacetamide has a molecular weight of 353.89 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-ethoxyphenyl)methyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 91829225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).