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

C24H31N3O3 — CID 91668612

IUPACN-[(1S)-1-[4-[1-[5-(2-cyclopropylethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OCCC4CC4)cn3)C2)cc1
InChIInChI=1S/C24H31N3O3/c1-17(26-18(2)28)20-5-7-21(8-6-20)30-23-11-13-27(16-23)24-10-9-22(15-25-24)29-14-12-19-3-4-19/h5-10,15,17,19,23H,3-4,11-14,16H2,1-2H3,(H,26,28)/t17-,23?/m0/s1
InChIKeyICDSJCJWGJLTEN-NVHKAFQKSA-N
MW409.53 g/mol
LogP4.12
Rot. Bonds9

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

N-[(1S)-1-[4-[1-[5-(2-cyclopropylethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668612) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[5-(2-cyclopropylethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[5-(2-cyclopropylethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91668612
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC NameN-[(1S)-1-[4-[1-[5-(2-cyclopropylethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OCCC4CC4)cn3)C2)cc1
InChIInChI=1S/C24H31N3O3/c1-17(26-18(2)28)20-5-7-21(8-6-20)30-23-11-13-27(16-23)24-10-9-22(15-25-24)29-14-12-19-3-4-19/h5-10,15,17,19,23H,3-4,11-14,16H2,1-2H3,(H,26,28)/t17-,23?/m0/s1
InChIKeyICDSJCJWGJLTEN-NVHKAFQKSA-N
XLogP4.12
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.12
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-cyclopropylethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[1-[5-(2-cyclopropylethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668612) is N-[(1S)-1-[4-[1-[5-(2-cyclopropylethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-[5-(2-cyclopropylethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[5-(2-cyclopropylethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OCCC4CC4)cn3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-[5-(2-cyclopropylethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is ICDSJCJWGJLTEN-NVHKAFQKSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-17(26-18(2)28)20-5-7-21(8-6-20)30-23-11-13-27(16-23)24-10-9-22(15-25-24)29-14-12-19-3-4-19/h5-10,15,17,19,23H,3-4,11-14,16H2,1-2H3,(H,26,28)/t17-,23?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-[5-(2-cyclopropylethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[1-[5-(2-cyclopropylethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 409.53 g/mol, XLogP of 4.12, 9 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-cyclopropylethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).