N-[[3-[[N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroanilino]methyl]phenyl]methyl]acetamide

C28H32ClN3O — CID 11676994

IUPACN-[[3-[[N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroanilino]methyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1cccc(CN(C[C@H]2CNC[C@@H]2Cc2ccccc2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C28H32ClN3O/c1-21(33)31-16-23-8-5-9-24(14-23)19-32(28-12-10-27(29)11-13-28)20-26-18-30-17-25(26)15-22-6-3-2-4-7-22/h2-14,25-26,30H,15-20H2,1H3,(H,31,33)/t25-,26+/m0/s1
InChIKeyPHLUBUNRXWQZJB-IZZNHLLZSA-N
MW462.04 g/mol
LogP5.06
Rot. Bonds9

About N-[[3-[[N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroanilino]methyl]phenyl]methyl]acetamide

N-[[3-[[N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroanilino]methyl]phenyl]methyl]acetamide (PubChem CID 11676994) has the molecular formula C28H32ClN3O and a molecular weight of 462.04 g/mol. Its IUPAC name is N-[[3-[[N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroanilino]methyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[[N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroanilino]methyl]phenyl]methyl]acetamide
PubChem CID11676994
Molecular FormulaC28H32ClN3O
Molecular Weight462.04 g/mol
Exact Mass461.22
IUPAC NameN-[[3-[[N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroanilino]methyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1cccc(CN(C[C@H]2CNC[C@@H]2Cc2ccccc2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C28H32ClN3O/c1-21(33)31-16-23-8-5-9-24(14-23)19-32(28-12-10-27(29)11-13-28)20-26-18-30-17-25(26)15-22-6-3-2-4-7-22/h2-14,25-26,30H,15-20H2,1H3,(H,31,33)/t25-,26+/m0/s1
InChIKeyPHLUBUNRXWQZJB-IZZNHLLZSA-N
XLogP5.06
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.04
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroanilino]methyl]phenyl]methyl]acetamide?
The IUPAC name of N-[[3-[[N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroanilino]methyl]phenyl]methyl]acetamide (CID 11676994) is N-[[3-[[N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroanilino]methyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[3-[[N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroanilino]methyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[3-[[N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroanilino]methyl]phenyl]methyl]acetamide is CC(=O)NCc1cccc(CN(C[C@H]2CNC[C@@H]2Cc2ccccc2)c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[[3-[[N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroanilino]methyl]phenyl]methyl]acetamide?
The InChIKey is PHLUBUNRXWQZJB-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H32ClN3O/c1-21(33)31-16-23-8-5-9-24(14-23)19-32(28-12-10-27(29)11-13-28)20-26-18-30-17-25(26)15-22-6-3-2-4-7-22/h2-14,25-26,30H,15-20H2,1H3,(H,31,33)/t25-,26+/m0/s1.
What are the key properties of N-[[3-[[N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroanilino]methyl]phenyl]methyl]acetamide?
N-[[3-[[N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroanilino]methyl]phenyl]methyl]acetamide has a molecular weight of 462.04 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroanilino]methyl]phenyl]methyl]acetamide is sourced from PubChem (CID 11676994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).