N',N'-dibutyl-N-(3-phenyl-1,2,4-oxadiazol-5-yl)ethane-1,2-diamine;2-(diethylamino)ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate

C42H61N5O4 — CID 174805884

IUPACN',N'-dibutyl-N-(3-phenyl-1,2,4-oxadiazol-5-yl)ethane-1,2-diamine;2-(diethylamino)ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate
SMILESCCCCN(CCCC)CCNc1nc(-c2ccccc2)no1.CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1
InChIInChI=1S/C24H33NO3.C18H28N4O/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20;1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(21-23-18)16-10-8-7-9-11-16/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3;7-11H,3-6,12-15H2,1-2H3,(H,19,20,21)
InChIKeyXXYJYQJAJFQUPU-UHFFFAOYSA-N
MW699.98 g/mol
LogP8.50
Rot. Bonds21

About N',N'-dibutyl-N-(3-phenyl-1,2,4-oxadiazol-5-yl)ethane-1,2-diamine;2-(diethylamino)ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate

N',N'-dibutyl-N-(3-phenyl-1,2,4-oxadiazol-5-yl)ethane-1,2-diamine;2-(diethylamino)ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate (PubChem CID 174805884) has the molecular formula C42H61N5O4 and a molecular weight of 699.98 g/mol. Its IUPAC name is N',N'-dibutyl-N-(3-phenyl-1,2,4-oxadiazol-5-yl)ethane-1,2-diamine;2-(diethylamino)ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate.

Molecular Properties

Compound NameN',N'-dibutyl-N-(3-phenyl-1,2,4-oxadiazol-5-yl)ethane-1,2-diamine;2-(diethylamino)ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate
PubChem CID174805884
Molecular FormulaC42H61N5O4
Molecular Weight699.98 g/mol
Exact Mass699.47
IUPAC NameN',N'-dibutyl-N-(3-phenyl-1,2,4-oxadiazol-5-yl)ethane-1,2-diamine;2-(diethylamino)ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate
SMILESCCCCN(CCCC)CCNc1nc(-c2ccccc2)no1.CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1
InChIInChI=1S/C24H33NO3.C18H28N4O/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20;1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(21-23-18)16-10-8-7-9-11-16/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3;7-11H,3-6,12-15H2,1-2H3,(H,19,20,21)
InChIKeyXXYJYQJAJFQUPU-UHFFFAOYSA-N
XLogP8.50
TPSA92.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.98
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N',N'-dibutyl-N-(3-phenyl-1,2,4-oxadiazol-5-yl)ethane-1,2-diamine;2-(diethylamino)ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate with MolForge

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Related Compounds

ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate
CID 170452725
dimethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium
CID 5113288
diethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;4-hydroxy-4-oxobut-2-enoate
CID 18543
2-(diethylamino)ethyl 2-(3H-inden-1-ylmethyl)-3-(oxolan-2-yl)propanoate
CID 102268179
N-pentyl-3-phenyl-1,2,4-oxadiazol-5-amine
CID 122215897
N,N-dimethyl-2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethanamine
CID 27141
1-naphthalen-1-yl-5-(oxolan-2-yl)pentan-2-amine
CID 105156579
ethyl 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]acetate
CID 4126918
2-benzyl-3-(oxolan-2-yl)propanoic acid
CID 44719068
4-(diethylamino)-1-naphthalen-1-ylbutan-2-ol
CID 79086780
2-(butoxycarbonylamino)-3-(oxolan-2-yl)propanoic acid
CID 66894946
2-[(2-fluorophenyl)methyl]-3-(oxan-2-yl)propanoic acid
CID 79417997

Frequently Asked Questions

What is the IUPAC name of N',N'-dibutyl-N-(3-phenyl-1,2,4-oxadiazol-5-yl)ethane-1,2-diamine;2-(diethylamino)ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate?
The IUPAC name of N',N'-dibutyl-N-(3-phenyl-1,2,4-oxadiazol-5-yl)ethane-1,2-diamine;2-(diethylamino)ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate (CID 174805884) is N',N'-dibutyl-N-(3-phenyl-1,2,4-oxadiazol-5-yl)ethane-1,2-diamine;2-(diethylamino)ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate.
What is the SMILES notation for N',N'-dibutyl-N-(3-phenyl-1,2,4-oxadiazol-5-yl)ethane-1,2-diamine;2-(diethylamino)ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate?
The canonical SMILES for N',N'-dibutyl-N-(3-phenyl-1,2,4-oxadiazol-5-yl)ethane-1,2-diamine;2-(diethylamino)ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate is CCCCN(CCCC)CCNc1nc(-c2ccccc2)no1.CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1.
What is the InChIKey of N',N'-dibutyl-N-(3-phenyl-1,2,4-oxadiazol-5-yl)ethane-1,2-diamine;2-(diethylamino)ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate?
The InChIKey is XXYJYQJAJFQUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO3.C18H28N4O/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20;1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(21-23-18)16-10-8-7-9-11-16/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3;7-11H,3-6,12-15H2,1-2H3,(H,19,20,21).
What are the key properties of N',N'-dibutyl-N-(3-phenyl-1,2,4-oxadiazol-5-yl)ethane-1,2-diamine;2-(diethylamino)ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate?
N',N'-dibutyl-N-(3-phenyl-1,2,4-oxadiazol-5-yl)ethane-1,2-diamine;2-(diethylamino)ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate has a molecular weight of 699.98 g/mol, XLogP of 8.50, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dibutyl-N-(3-phenyl-1,2,4-oxadiazol-5-yl)ethane-1,2-diamine;2-(diethylamino)ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate is sourced from PubChem (CID 174805884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).