[6-[[(1R,2S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-6-oxohexyl]azanium

C20H31N4O3+ — CID 7205119

IUPAC[6-[[(1R,2S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-6-oxohexyl]azanium
SMILESCC[C@H](C)[C@@H](NC(=O)CCCCC[NH3+])c1nc(-c2cccc(OC)c2)no1
InChIInChI=1S/C20H30N4O3/c1-4-14(2)18(22-17(25)11-6-5-7-12-21)20-23-19(24-27-20)15-9-8-10-16(13-15)26-3/h8-10,13-14,18H,4-7,11-12,21H2,1-3H3,(H,22,25)/p+1/t14-,18+/m0/s1
InChIKeyADLKCRCAXBSMFU-KBXCAEBGSA-O
MW375.49 g/mol
LogP2.75
Rot. Bonds11

About [6-[[(1R,2S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-6-oxohexyl]azanium

[6-[[(1R,2S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-6-oxohexyl]azanium (PubChem CID 7205119) has the molecular formula C20H31N4O3+ and a molecular weight of 375.49 g/mol. Its IUPAC name is [6-[[(1R,2S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-6-oxohexyl]azanium.

Molecular Properties

Compound Name[6-[[(1R,2S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-6-oxohexyl]azanium
PubChem CID7205119
Molecular FormulaC20H31N4O3+
Molecular Weight375.49 g/mol
Exact Mass375.24
IUPAC Name[6-[[(1R,2S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-6-oxohexyl]azanium
SMILESCC[C@H](C)[C@@H](NC(=O)CCCCC[NH3+])c1nc(-c2cccc(OC)c2)no1
InChIInChI=1S/C20H30N4O3/c1-4-14(2)18(22-17(25)11-6-5-7-12-21)20-23-19(24-27-20)15-9-8-10-16(13-15)26-3/h8-10,13-14,18H,4-7,11-12,21H2,1-3H3,(H,22,25)/p+1/t14-,18+/m0/s1
InChIKeyADLKCRCAXBSMFU-KBXCAEBGSA-O
XLogP2.75
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-4-methylbenzamide
CID 83288304
7-amino-N-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]heptanamide
CID 119817246
N-[(1R,2S)-2-methyl-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butyl]furan-2-carboxamide
CID 98370359
6-amino-N-[2-methyl-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]hexanamide
CID 42792299
N-[(1R,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]-3-phenylpropanamide
CID 93117460
2-(4-fluorophenyl)-N-[2-methyl-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide
CID 91634962
(2R)-2-amino-N-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]propanamide;hydrochloride
CID 119342829
4-methoxy-N-[(1R,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]benzamide
CID 93117452
2-chloro-N-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]benzamide
CID 91635121
N-[1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylpropanamide
CID 83273049
2-chloro-N-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide
CID 42797782
N-[(1S,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]furan-2-carboxamide
CID 93071124

Frequently Asked Questions

What is the IUPAC name of [6-[[(1R,2S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-6-oxohexyl]azanium?
The IUPAC name of [6-[[(1R,2S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-6-oxohexyl]azanium (CID 7205119) is [6-[[(1R,2S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-6-oxohexyl]azanium.
What is the SMILES notation for [6-[[(1R,2S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-6-oxohexyl]azanium?
The canonical SMILES for [6-[[(1R,2S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-6-oxohexyl]azanium is CC[C@H](C)[C@@H](NC(=O)CCCCC[NH3+])c1nc(-c2cccc(OC)c2)no1.
What is the InChIKey of [6-[[(1R,2S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-6-oxohexyl]azanium?
The InChIKey is ADLKCRCAXBSMFU-KBXCAEBGSA-O. The full InChI is InChI=1S/C20H30N4O3/c1-4-14(2)18(22-17(25)11-6-5-7-12-21)20-23-19(24-27-20)15-9-8-10-16(13-15)26-3/h8-10,13-14,18H,4-7,11-12,21H2,1-3H3,(H,22,25)/p+1/t14-,18+/m0/s1.
What are the key properties of [6-[[(1R,2S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-6-oxohexyl]azanium?
[6-[[(1R,2S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-6-oxohexyl]azanium has a molecular weight of 375.49 g/mol, XLogP of 2.75, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(1R,2S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-6-oxohexyl]azanium is sourced from PubChem (CID 7205119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).