N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-bis(4-methylphenyl)acetamide;hydrochloride

C29H35ClN2O2 — CID 45262691

IUPACN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-bis(4-methylphenyl)acetamide;hydrochloride
SMILESCc1ccc(C(C(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)c2ccc(C)cc2)cc1.Cl
InChIInChI=1S/C29H34N2O2.ClH/c1-21-9-13-24(14-10-21)28(25-15-11-22(2)12-16-25)29(33)30(3)27(23-7-5-4-6-8-23)20-31-18-17-26(32)19-31;/h4-16,26-28,32H,17-20H2,1-3H3;1H/t26-,27+;/m0./s1
InChIKeyJAZIAFZZMXUTNU-MFHXMFJOSA-N
MW479.06 g/mol
LogP5.12
Rot. Bonds7

About N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-bis(4-methylphenyl)acetamide;hydrochloride

N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-bis(4-methylphenyl)acetamide;hydrochloride (PubChem CID 45262691) has the molecular formula C29H35ClN2O2 and a molecular weight of 479.06 g/mol. Its IUPAC name is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-bis(4-methylphenyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-bis(4-methylphenyl)acetamide;hydrochloride
PubChem CID45262691
Molecular FormulaC29H35ClN2O2
Molecular Weight479.06 g/mol
Exact Mass478.24
IUPAC NameN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-bis(4-methylphenyl)acetamide;hydrochloride
SMILESCc1ccc(C(C(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)c2ccc(C)cc2)cc1.Cl
InChIInChI=1S/C29H34N2O2.ClH/c1-21-9-13-24(14-10-21)28(25-15-11-22(2)12-16-25)29(33)30(3)27(23-7-5-4-6-8-23)20-31-18-17-26(32)19-31;/h4-16,26-28,32H,17-20H2,1-3H3;1H/t26-,27+;/m0./s1
InChIKeyJAZIAFZZMXUTNU-MFHXMFJOSA-N
XLogP5.12
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.06
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-bis(4-methylphenyl)acetamide;hydrochloride?
The IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-bis(4-methylphenyl)acetamide;hydrochloride (CID 45262691) is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-bis(4-methylphenyl)acetamide;hydrochloride.
What is the SMILES notation for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-bis(4-methylphenyl)acetamide;hydrochloride?
The canonical SMILES for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-bis(4-methylphenyl)acetamide;hydrochloride is Cc1ccc(C(C(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)c2ccc(C)cc2)cc1.Cl.
What is the InChIKey of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-bis(4-methylphenyl)acetamide;hydrochloride?
The InChIKey is JAZIAFZZMXUTNU-MFHXMFJOSA-N. The full InChI is InChI=1S/C29H34N2O2.ClH/c1-21-9-13-24(14-10-21)28(25-15-11-22(2)12-16-25)29(33)30(3)27(23-7-5-4-6-8-23)20-31-18-17-26(32)19-31;/h4-16,26-28,32H,17-20H2,1-3H3;1H/t26-,27+;/m0./s1.
What are the key properties of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-bis(4-methylphenyl)acetamide;hydrochloride?
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-bis(4-methylphenyl)acetamide;hydrochloride has a molecular weight of 479.06 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-bis(4-methylphenyl)acetamide;hydrochloride is sourced from PubChem (CID 45262691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).