4-(4-methoxyphenyl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]oxane-4-carboxamide

C25H31N3O3 — CID 91822927

IUPAC4-(4-methoxyphenyl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]oxane-4-carboxamide
SMILESCOc1ccc(C2(C(=O)NCCc3nc4ccccc4n3C(C)C)CCOCC2)cc1
InChIInChI=1S/C25H31N3O3/c1-18(2)28-22-7-5-4-6-21(22)27-23(28)12-15-26-24(29)25(13-16-31-17-14-25)19-8-10-20(30-3)11-9-19/h4-11,18H,12-17H2,1-3H3,(H,26,29)
InChIKeyJVOHJEKBGPBBNH-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.03
Rot. Bonds7

About 4-(4-methoxyphenyl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]oxane-4-carboxamide

4-(4-methoxyphenyl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]oxane-4-carboxamide (PubChem CID 91822927) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]oxane-4-carboxamide
PubChem CID91822927
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name4-(4-methoxyphenyl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]oxane-4-carboxamide
SMILESCOc1ccc(C2(C(=O)NCCc3nc4ccccc4n3C(C)C)CCOCC2)cc1
InChIInChI=1S/C25H31N3O3/c1-18(2)28-22-7-5-4-6-21(22)27-23(28)12-15-26-24(29)25(13-16-31-17-14-25)19-8-10-20(30-3)11-9-19/h4-11,18H,12-17H2,1-3H3,(H,26,29)
InChIKeyJVOHJEKBGPBBNH-UHFFFAOYSA-N
XLogP4.03
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 47880329
4-(4-methoxyphenyl)-N-[1-(1-methylbenzimidazol-2-yl)ethyl]oxane-4-carboxamide
CID 86207187
4-(aminomethyl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]oxane-4-carboxamide
CID 120942051
N-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-4-phenyloxane-4-carboxamide
CID 75489193
4-(4-methoxyphenyl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]oxane-4-carboxamide
CID 91637801
N-[5-(1H-benzimidazol-2-yl)pentyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 71825902
2-[(4-methoxyphenyl)methyl]-1-propan-2-ylbenzimidazole
CID 5016671
(3S)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-3-pyrrol-1-ylbutanamide
CID 95773068
4-(4-fluorophenyl)-N-[2-(3-methoxyphenyl)ethyl]oxane-4-carboxamide
CID 27456725
N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]morpholine-2-carboxamide
CID 119888867
N-methyl-3-(1-propan-2-ylbenzimidazol-2-yl)propan-1-amine
CID 43152019
N-[2-(4-methoxyphenyl)ethyl]-1-phenylcyclopentane-1-carboxamide
CID 4682158

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]oxane-4-carboxamide?
The IUPAC name of 4-(4-methoxyphenyl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]oxane-4-carboxamide (CID 91822927) is 4-(4-methoxyphenyl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(4-methoxyphenyl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-(4-methoxyphenyl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]oxane-4-carboxamide is COc1ccc(C2(C(=O)NCCc3nc4ccccc4n3C(C)C)CCOCC2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]oxane-4-carboxamide?
The InChIKey is JVOHJEKBGPBBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-18(2)28-22-7-5-4-6-21(22)27-23(28)12-15-26-24(29)25(13-16-31-17-14-25)19-8-10-20(30-3)11-9-19/h4-11,18H,12-17H2,1-3H3,(H,26,29).
What are the key properties of 4-(4-methoxyphenyl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]oxane-4-carboxamide?
4-(4-methoxyphenyl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]oxane-4-carboxamide has a molecular weight of 421.54 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 91822927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).