4-(4-methoxyphenyl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]oxane-4-carboxamide

C26H33N3O3 — CID 91637801

IUPAC4-(4-methoxyphenyl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]oxane-4-carboxamide
SMILESCOc1ccc(C2(C(=O)N[C@@H](CC(C)C)c3nc4ccccc4n3C)CCOCC2)cc1
InChIInChI=1S/C26H33N3O3/c1-18(2)17-22(24-27-21-7-5-6-8-23(21)29(24)3)28-25(30)26(13-15-32-16-14-26)19-9-11-20(31-4)12-10-19/h5-12,18,22H,13-17H2,1-4H3,(H,28,30)/t22-/m0/s1
InChIKeyKSRVLMZZTLCKSX-QFIPXVFZSA-N
MW435.57 g/mol
LogP4.53
Rot. Bonds7

About 4-(4-methoxyphenyl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]oxane-4-carboxamide

4-(4-methoxyphenyl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]oxane-4-carboxamide (PubChem CID 91637801) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]oxane-4-carboxamide
PubChem CID91637801
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name4-(4-methoxyphenyl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]oxane-4-carboxamide
SMILESCOc1ccc(C2(C(=O)N[C@@H](CC(C)C)c3nc4ccccc4n3C)CCOCC2)cc1
InChIInChI=1S/C26H33N3O3/c1-18(2)17-22(24-27-21-7-5-6-8-23(21)29(24)3)28-25(30)26(13-15-32-16-14-26)19-9-11-20(31-4)12-10-19/h5-12,18,22H,13-17H2,1-4H3,(H,28,30)/t22-/m0/s1
InChIKeyKSRVLMZZTLCKSX-QFIPXVFZSA-N
XLogP4.53
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]-4-phenyloxane-4-carboxamide
CID 91640712
4-(4-methoxyphenyl)-N-[1-(1-methylbenzimidazol-2-yl)ethyl]oxane-4-carboxamide
CID 86207187
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-4-phenyloxane-4-carboxamide
CID 100723506
N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-4-phenyloxane-4-carboxamide
CID 91821029
N-[(1S)-1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]-4-phenyloxane-4-carboxamide
CID 91640345
4-(4-methoxyphenyl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]oxane-4-carboxamide
CID 91822927
4-(4-methoxyphenyl)-N-(4-phenylbutan-2-yl)oxane-4-carboxamide
CID 4250680
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1R)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]acetamide
CID 124848157
4-(4-methoxyphenyl)-N-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]oxane-4-carboxamide
CID 92613867
4-(4-methoxyphenyl)-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]oxane-4-carboxamide
CID 46977486
methyl 1-[[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylate
CID 99636066
2-(4-methoxyphenyl)-N-[3-methyl-1-(3-methylimidazo[4,5-b]pyridin-2-yl)butyl]acetamide
CID 110219032

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]oxane-4-carboxamide?
The IUPAC name of 4-(4-methoxyphenyl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]oxane-4-carboxamide (CID 91637801) is 4-(4-methoxyphenyl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(4-methoxyphenyl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]oxane-4-carboxamide?
The canonical SMILES for 4-(4-methoxyphenyl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]oxane-4-carboxamide is COc1ccc(C2(C(=O)N[C@@H](CC(C)C)c3nc4ccccc4n3C)CCOCC2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]oxane-4-carboxamide?
The InChIKey is KSRVLMZZTLCKSX-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-18(2)17-22(24-27-21-7-5-6-8-23(21)29(24)3)28-25(30)26(13-15-32-16-14-26)19-9-11-20(31-4)12-10-19/h5-12,18,22H,13-17H2,1-4H3,(H,28,30)/t22-/m0/s1.
What are the key properties of 4-(4-methoxyphenyl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]oxane-4-carboxamide?
4-(4-methoxyphenyl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]oxane-4-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 4.53, 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-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]oxane-4-carboxamide is sourced from PubChem (CID 91637801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).