(2S)-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide

C28H39N3O3 — CID 129456579

IUPAC(2S)-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide
SMILESCCN1CCN(CCCNC(=O)[C@@]2(Cc3cccc(-c4ccccc4OC)c3)CCCO2)CC1
InChIInChI=1S/C28H39N3O3/c1-3-30-16-18-31(19-17-30)15-8-14-29-27(32)28(13-7-20-34-28)22-23-9-6-10-24(21-23)25-11-4-5-12-26(25)33-2/h4-6,9-12,21H,3,7-8,13-20,22H2,1-2H3,(H,29,32)/t28-/m0/s1
InChIKeyMHGWVIMGSOTZLU-NDEPHWFRSA-N
MW465.64 g/mol
LogP3.60
Rot. Bonds10

About (2S)-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide

(2S)-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide (PubChem CID 129456579) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is (2S)-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide
PubChem CID129456579
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC Name(2S)-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide
SMILESCCN1CCN(CCCNC(=O)[C@@]2(Cc3cccc(-c4ccccc4OC)c3)CCCO2)CC1
InChIInChI=1S/C28H39N3O3/c1-3-30-16-18-31(19-17-30)15-8-14-29-27(32)28(13-7-20-34-28)22-23-9-6-10-24(21-23)25-11-4-5-12-26(25)33-2/h4-6,9-12,21H,3,7-8,13-20,22H2,1-2H3,(H,29,32)/t28-/m0/s1
InChIKeyMHGWVIMGSOTZLU-NDEPHWFRSA-N
XLogP3.60
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide (CID 129456579) is (2S)-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide is CCN1CCN(CCCNC(=O)[C@@]2(Cc3cccc(-c4ccccc4OC)c3)CCCO2)CC1.
What is the InChIKey of (2S)-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide?
The InChIKey is MHGWVIMGSOTZLU-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-3-30-16-18-31(19-17-30)15-8-14-29-27(32)28(13-7-20-34-28)22-23-9-6-10-24(21-23)25-11-4-5-12-26(25)33-2/h4-6,9-12,21H,3,7-8,13-20,22H2,1-2H3,(H,29,32)/t28-/m0/s1.
What are the key properties of (2S)-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide?
(2S)-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide has a molecular weight of 465.64 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 129456579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).