N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-phenylpropanediamide

C22H27N3O3 — CID 11372452

IUPACN'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-phenylpropanediamide
SMILESCN(C(=O)CC(=O)Nc1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C22H27N3O3/c1-24(22(28)14-21(27)23-18-10-6-3-7-11-18)20(17-8-4-2-5-9-17)16-25-13-12-19(26)15-25/h2-11,19-20,26H,12-16H2,1H3,(H,23,27)/t19-,20+/m0/s1
InChIKeyLKLKWIZXWSNWAQ-VQTJNVASSA-N
MW381.48 g/mol
LogP2.28
Rot. Bonds7

About N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-phenylpropanediamide

N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-phenylpropanediamide (PubChem CID 11372452) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-phenylpropanediamide.

Molecular Properties

Compound NameN'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-phenylpropanediamide
PubChem CID11372452
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-phenylpropanediamide
SMILESCN(C(=O)CC(=O)Nc1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C22H27N3O3/c1-24(22(28)14-21(27)23-18-10-6-3-7-11-18)20(17-8-4-2-5-9-17)16-25-13-12-19(26)15-25/h2-11,19-20,26H,12-16H2,1H3,(H,23,27)/t19-,20+/m0/s1
InChIKeyLKLKWIZXWSNWAQ-VQTJNVASSA-N
XLogP2.28
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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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-N-phenylpropanediamide?
The IUPAC name of N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-phenylpropanediamide (CID 11372452) is N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-phenylpropanediamide.
What is the SMILES notation for N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-phenylpropanediamide?
The canonical SMILES for N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-phenylpropanediamide is CN(C(=O)CC(=O)Nc1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.
What is the InChIKey of N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-phenylpropanediamide?
The InChIKey is LKLKWIZXWSNWAQ-VQTJNVASSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-24(22(28)14-21(27)23-18-10-6-3-7-11-18)20(17-8-4-2-5-9-17)16-25-13-12-19(26)15-25/h2-11,19-20,26H,12-16H2,1H3,(H,23,27)/t19-,20+/m0/s1.
What are the key properties of N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-phenylpropanediamide?
N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-phenylpropanediamide has a molecular weight of 381.48 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-phenylpropanediamide is sourced from PubChem (CID 11372452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).