N-[4-[2-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]amino]ethyl]phenyl]acetamide

C22H29N3O — CID 97055469

IUPACN-[4-[2-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]amino]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CCN[C@H]2CN(Cc3ccccc3)C[C@H]2C)cc1
InChIInChI=1S/C22H29N3O/c1-17-14-25(15-20-6-4-3-5-7-20)16-22(17)23-13-12-19-8-10-21(11-9-19)24-18(2)26/h3-11,17,22-23H,12-16H2,1-2H3,(H,24,26)/t17-,22+/m1/s1
InChIKeyNEZSVIVYABPKAG-VGSWGCGISA-N
MW351.49 g/mol
LogP3.30
Rot. Bonds7

About N-[4-[2-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]amino]ethyl]phenyl]acetamide

N-[4-[2-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]amino]ethyl]phenyl]acetamide (PubChem CID 97055469) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is N-[4-[2-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]amino]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]amino]ethyl]phenyl]acetamide
PubChem CID97055469
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC NameN-[4-[2-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]amino]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CCN[C@H]2CN(Cc3ccccc3)C[C@H]2C)cc1
InChIInChI=1S/C22H29N3O/c1-17-14-25(15-20-6-4-3-5-7-20)16-22(17)23-13-12-19-8-10-21(11-9-19)24-18(2)26/h3-11,17,22-23H,12-16H2,1-2H3,(H,24,26)/t17-,22+/m1/s1
InChIKeyNEZSVIVYABPKAG-VGSWGCGISA-N
XLogP3.30
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]amino]ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]amino]ethyl]phenyl]acetamide (CID 97055469) is N-[4-[2-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]amino]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]amino]ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]amino]ethyl]phenyl]acetamide is CC(=O)Nc1ccc(CCN[C@H]2CN(Cc3ccccc3)C[C@H]2C)cc1.
What is the InChIKey of N-[4-[2-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]amino]ethyl]phenyl]acetamide?
The InChIKey is NEZSVIVYABPKAG-VGSWGCGISA-N. The full InChI is InChI=1S/C22H29N3O/c1-17-14-25(15-20-6-4-3-5-7-20)16-22(17)23-13-12-19-8-10-21(11-9-19)24-18(2)26/h3-11,17,22-23H,12-16H2,1-2H3,(H,24,26)/t17-,22+/m1/s1.
What are the key properties of N-[4-[2-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]amino]ethyl]phenyl]acetamide?
N-[4-[2-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]amino]ethyl]phenyl]acetamide has a molecular weight of 351.49 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 97055469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).