N-[(1S)-1-[4-[1-[5-(2-methylpropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C23H31N3O3 — CID 91668589

IUPACN-[(1S)-1-[4-[1-[5-(2-methylpropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OCC(C)C)cn3)C2)cc1
InChIInChI=1S/C23H31N3O3/c1-16(2)15-28-21-9-10-23(24-13-21)26-12-11-22(14-26)29-20-7-5-19(6-8-20)17(3)25-18(4)27/h5-10,13,16-17,22H,11-12,14-15H2,1-4H3,(H,25,27)/t17-,22?/m0/s1
InChIKeySJOWMKWWYRYWSF-LBOXEOMUSA-N
MW397.52 g/mol
LogP3.97
Rot. Bonds8

About N-[(1S)-1-[4-[1-[5-(2-methylpropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[1-[5-(2-methylpropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668589) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[5-(2-methylpropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[5-(2-methylpropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91668589
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC NameN-[(1S)-1-[4-[1-[5-(2-methylpropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OCC(C)C)cn3)C2)cc1
InChIInChI=1S/C23H31N3O3/c1-16(2)15-28-21-9-10-23(24-13-21)26-12-11-22(14-26)29-20-7-5-19(6-8-20)17(3)25-18(4)27/h5-10,13,16-17,22H,11-12,14-15H2,1-4H3,(H,25,27)/t17-,22?/m0/s1
InChIKeySJOWMKWWYRYWSF-LBOXEOMUSA-N
XLogP3.97
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-[5-(2-methylpropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[1-[5-(2-methylpropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668589) is N-[(1S)-1-[4-[1-[5-(2-methylpropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-[5-(2-methylpropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[5-(2-methylpropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OCC(C)C)cn3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-[5-(2-methylpropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is SJOWMKWWYRYWSF-LBOXEOMUSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-16(2)15-28-21-9-10-23(24-13-21)26-12-11-22(14-26)29-20-7-5-19(6-8-20)17(3)25-18(4)27/h5-10,13,16-17,22H,11-12,14-15H2,1-4H3,(H,25,27)/t17-,22?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-[5-(2-methylpropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[1-[5-(2-methylpropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 397.52 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-[5-(2-methylpropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).