(2S)-N-(4-imidazol-1-ylbutyl)-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide

C26H31N3O3 — CID 129457151

IUPAC(2S)-N-(4-imidazol-1-ylbutyl)-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide
SMILESCOc1ccccc1-c1cccc(C[C@]2(C(=O)NCCCCn3ccnc3)CCCO2)c1
InChIInChI=1S/C26H31N3O3/c1-31-24-11-3-2-10-23(24)22-9-6-8-21(18-22)19-26(12-7-17-32-26)25(30)28-13-4-5-15-29-16-14-27-20-29/h2-3,6,8-11,14,16,18,20H,4-5,7,12-13,15,17,19H2,1H3,(H,28,30)/t26-/m0/s1
InChIKeyOHJBTQKTUMGADF-SANMLTNESA-N
MW433.55 g/mol
LogP4.25
Rot. Bonds10

About (2S)-N-(4-imidazol-1-ylbutyl)-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide

(2S)-N-(4-imidazol-1-ylbutyl)-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide (PubChem CID 129457151) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is (2S)-N-(4-imidazol-1-ylbutyl)-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-imidazol-1-ylbutyl)-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide
PubChem CID129457151
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name(2S)-N-(4-imidazol-1-ylbutyl)-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide
SMILESCOc1ccccc1-c1cccc(C[C@]2(C(=O)NCCCCn3ccnc3)CCCO2)c1
InChIInChI=1S/C26H31N3O3/c1-31-24-11-3-2-10-23(24)22-9-6-8-21(18-22)19-26(12-7-17-32-26)25(30)28-13-4-5-15-29-16-14-27-20-29/h2-3,6,8-11,14,16,18,20H,4-5,7,12-13,15,17,19H2,1H3,(H,28,30)/t26-/m0/s1
InChIKeyOHJBTQKTUMGADF-SANMLTNESA-N
XLogP4.25
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.25
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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Related Compounds

(2S)-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide
CID 129456579
(2S)-2-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-2-carboxamide
CID 95806174
2-[[3-(2-methoxyphenyl)phenyl]methyl]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]oxolane-2-carboxamide
CID 132779946
N-[3-(dimethylamino)propyl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 110087861
N-(3-imidazol-1-ylpropyl)-4-methoxy-3-phenylbenzamide
CID 49487480
(2R)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]oxolane-2-carboxamide
CID 129455798
(2R)-2-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]oxolane-2-carboxamide
CID 129457272
2-amino-N-(3-imidazol-1-ylpropyl)-6-methoxybenzamide
CID 81420626
N-(3-imidazol-1-ylpropyl)-2-(2-methoxyphenoxy)propanamide
CID 17200482
N-[(3,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-5-(2-methoxyphenyl)benzamide
CID 146370941
1-(4-imidazol-1-ylbutylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62097000
N-(3,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropylamino)cyclopentane-1-carboxamide
CID 165177168

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-imidazol-1-ylbutyl)-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-(4-imidazol-1-ylbutyl)-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide (CID 129457151) is (2S)-N-(4-imidazol-1-ylbutyl)-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-imidazol-1-ylbutyl)-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-(4-imidazol-1-ylbutyl)-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide is COc1ccccc1-c1cccc(C[C@]2(C(=O)NCCCCn3ccnc3)CCCO2)c1.
What is the InChIKey of (2S)-N-(4-imidazol-1-ylbutyl)-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide?
The InChIKey is OHJBTQKTUMGADF-SANMLTNESA-N. The full InChI is InChI=1S/C26H31N3O3/c1-31-24-11-3-2-10-23(24)22-9-6-8-21(18-22)19-26(12-7-17-32-26)25(30)28-13-4-5-15-29-16-14-27-20-29/h2-3,6,8-11,14,16,18,20H,4-5,7,12-13,15,17,19H2,1H3,(H,28,30)/t26-/m0/s1.
What are the key properties of (2S)-N-(4-imidazol-1-ylbutyl)-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide?
(2S)-N-(4-imidazol-1-ylbutyl)-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide has a molecular weight of 433.55 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-imidazol-1-ylbutyl)-2-[[3-(2-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 129457151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).