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

C25H31N3O2 — CID 91640712

IUPACN-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]-4-phenyloxane-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)C1(c2ccccc2)CCOCC1)c1nc2ccccc2n1C
InChIInChI=1S/C25H31N3O2/c1-18(2)17-21(23-26-20-11-7-8-12-22(20)28(23)3)27-24(29)25(13-15-30-16-14-25)19-9-5-4-6-10-19/h4-12,18,21H,13-17H2,1-3H3,(H,27,29)/t21-/m0/s1
InChIKeyFRWDOQFGIMTMCA-NRFANRHFSA-N
MW405.54 g/mol
LogP4.53
Rot. Bonds6

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

N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]-4-phenyloxane-4-carboxamide (PubChem CID 91640712) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]-4-phenyloxane-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]-4-phenyloxane-4-carboxamide
PubChem CID91640712
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC NameN-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]-4-phenyloxane-4-carboxamide
SMILESCC(C)C[C@H](NC(=O)C1(c2ccccc2)CCOCC1)c1nc2ccccc2n1C
InChIInChI=1S/C25H31N3O2/c1-18(2)17-21(23-26-20-11-7-8-12-22(20)28(23)3)27-24(29)25(13-15-30-16-14-25)19-9-5-4-6-10-19/h4-12,18,21H,13-17H2,1-3H3,(H,27,29)/t21-/m0/s1
InChIKeyFRWDOQFGIMTMCA-NRFANRHFSA-N
XLogP4.53
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methoxyphenyl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]oxane-4-carboxamide
CID 91637801
4-(4-methoxyphenyl)-N-[1-(1-methylbenzimidazol-2-yl)ethyl]oxane-4-carboxamide
CID 86207187
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
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-4-phenyloxane-4-carboxamide
CID 100723506
N-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-4-phenyloxane-4-carboxamide
CID 75489193
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1R)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]acetamide
CID 124848157
4-(3-fluorophenyl)-N-[(1R)-1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]oxane-4-carboxamide
CID 92614078
N-[(2R)-3-methyl-1-(triazol-2-yl)butan-2-yl]-4-phenyloxane-4-carboxamide
CID 129417065
N-[(1R)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 124851250
(1S)-N-[(4-ethylsulfanyloxan-4-yl)methyl]-1-(1-methylbenzimidazol-2-yl)ethanamine
CID 97113655
N-benzhydryl-4-phenyloxane-4-carboxamide
CID 27456066

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]-4-phenyloxane-4-carboxamide?
The IUPAC name of N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]-4-phenyloxane-4-carboxamide (CID 91640712) is N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]-4-phenyloxane-4-carboxamide.
What is the SMILES notation for N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]-4-phenyloxane-4-carboxamide?
The canonical SMILES for N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]-4-phenyloxane-4-carboxamide is CC(C)C[C@H](NC(=O)C1(c2ccccc2)CCOCC1)c1nc2ccccc2n1C.
What is the InChIKey of N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]-4-phenyloxane-4-carboxamide?
The InChIKey is FRWDOQFGIMTMCA-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-18(2)17-21(23-26-20-11-7-8-12-22(20)28(23)3)27-24(29)25(13-15-30-16-14-25)19-9-5-4-6-10-19/h4-12,18,21H,13-17H2,1-3H3,(H,27,29)/t21-/m0/s1.
What are the key properties of N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]-4-phenyloxane-4-carboxamide?
N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]-4-phenyloxane-4-carboxamide has a molecular weight of 405.54 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]-4-phenyloxane-4-carboxamide is sourced from PubChem (CID 91640712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).