N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]acetamide

C22H28ClN3O2 — CID 9137299

IUPACN-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]acetamide
SMILESCOc1ccc(Cl)cc1CN(C)CC(=O)N[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H28ClN3O2/c1-25(14-18-12-19(23)8-9-21(18)28-2)16-22(27)24-20-10-11-26(15-20)13-17-6-4-3-5-7-17/h3-9,12,20H,10-11,13-16H2,1-2H3,(H,24,27)/t20-/m1/s1
InChIKeySCUBIJJLZABEHT-HXUWFJFHSA-N
MW401.94 g/mol
LogP3.17
Rot. Bonds8

About N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]acetamide

N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]acetamide (PubChem CID 9137299) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]acetamide
PubChem CID9137299
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC NameN-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]acetamide
SMILESCOc1ccc(Cl)cc1CN(C)CC(=O)N[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H28ClN3O2/c1-25(14-18-12-19(23)8-9-21(18)28-2)16-22(27)24-20-10-11-26(15-20)13-17-6-4-3-5-7-17/h3-9,12,20H,10-11,13-16H2,1-2H3,(H,24,27)/t20-/m1/s1
InChIKeySCUBIJJLZABEHT-HXUWFJFHSA-N
XLogP3.17
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetamide
CID 8816232
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 9136479
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(2-methoxyphenyl)acetamide
CID 18121021
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(1-ethylpiperidin-4-yl)acetamide
CID 8794053
2-[2-[(1-benzylpyrrolidin-3-yl)amino]-2-oxoethoxy]-5-chlorobenzamide
CID 24598910
N-(1-benzylpyrrolidin-3-yl)-2,5-dimethoxybenzamide
CID 18156341
N-(1-benzylpiperidin-3-yl)-2-(2,4-dimethoxyphenyl)acetamide
CID 55644626
N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-[methyl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 12861966
N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-fluorobenzamide
CID 18156432
(E)-N-(1-benzylpyrrolidin-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 17452538
2-amino-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide
CID 93027730
N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(2-methylpropanoylamino)benzamide
CID 10836365

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]acetamide?
The IUPAC name of N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]acetamide (CID 9137299) is N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]acetamide.
What is the SMILES notation for N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]acetamide?
The canonical SMILES for N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]acetamide is COc1ccc(Cl)cc1CN(C)CC(=O)N[C@@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]acetamide?
The InChIKey is SCUBIJJLZABEHT-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-25(14-18-12-19(23)8-9-21(18)28-2)16-22(27)24-20-10-11-26(15-20)13-17-6-4-3-5-7-17/h3-9,12,20H,10-11,13-16H2,1-2H3,(H,24,27)/t20-/m1/s1.
What are the key properties of N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]acetamide?
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]acetamide has a molecular weight of 401.94 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]acetamide is sourced from PubChem (CID 9137299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).