N-[1-butyl-5-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-ethenyl-6-oxo-2-pyridinyl]-2-methyl-N'-(oxan-4-yl)butanimidamide

C30H38ClN5O3 — CID 123824170

IUPACN-[1-butyl-5-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-ethenyl-6-oxo-2-pyridinyl]-2-methyl-N'-(oxan-4-yl)butanimidamide
SMILESC=Cc1cc(-c2ccc(-c3noc(C)n3)cc2Cl)c(=O)n(CCCC)c1N/C(=N/C1CCOCC1)C(C)CC
InChIInChI=1S/C30H38ClN5O3/c1-6-9-14-36-29(34-27(19(4)7-2)33-23-12-15-38-16-13-23)21(8-3)17-25(30(36)37)24-11-10-22(18-26(24)31)28-32-20(5)39-35-28/h8,10-11,17-19,23H,3,6-7,9,12-16H2,1-2,4-5H3,(H,33,34)
InChIKeyHBHUQEWRBKNVJI-UHFFFAOYSA-N
MW552.12 g/mol
LogP7.01
Rot. Bonds10

About N-[1-butyl-5-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-ethenyl-6-oxo-2-pyridinyl]-2-methyl-N'-(oxan-4-yl)butanimidamide

N-[1-butyl-5-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-ethenyl-6-oxo-2-pyridinyl]-2-methyl-N'-(oxan-4-yl)butanimidamide (PubChem CID 123824170) has the molecular formula C30H38ClN5O3 and a molecular weight of 552.12 g/mol. Its IUPAC name is N-[1-butyl-5-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-ethenyl-6-oxo-2-pyridinyl]-2-methyl-N'-(oxan-4-yl)butanimidamide.

Molecular Properties

Compound NameN-[1-butyl-5-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-ethenyl-6-oxo-2-pyridinyl]-2-methyl-N'-(oxan-4-yl)butanimidamide
PubChem CID123824170
Molecular FormulaC30H38ClN5O3
Molecular Weight552.12 g/mol
Exact Mass551.27
IUPAC NameN-[1-butyl-5-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-ethenyl-6-oxo-2-pyridinyl]-2-methyl-N'-(oxan-4-yl)butanimidamide
SMILESC=Cc1cc(-c2ccc(-c3noc(C)n3)cc2Cl)c(=O)n(CCCC)c1N/C(=N/C1CCOCC1)C(C)CC
InChIInChI=1S/C30H38ClN5O3/c1-6-9-14-36-29(34-27(19(4)7-2)33-23-12-15-38-16-13-23)21(8-3)17-25(30(36)37)24-11-10-22(18-26(24)31)28-32-20(5)39-35-28/h8,10-11,17-19,23H,3,6-7,9,12-16H2,1-2,4-5H3,(H,33,34)
InChIKeyHBHUQEWRBKNVJI-UHFFFAOYSA-N
XLogP7.01
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.12
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-butyl-5-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-ethenyl-6-oxo-2-pyridinyl]-2-methyl-N'-(oxan-4-yl)butanimidamide?
The IUPAC name of N-[1-butyl-5-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-ethenyl-6-oxo-2-pyridinyl]-2-methyl-N'-(oxan-4-yl)butanimidamide (CID 123824170) is N-[1-butyl-5-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-ethenyl-6-oxo-2-pyridinyl]-2-methyl-N'-(oxan-4-yl)butanimidamide.
What is the SMILES notation for N-[1-butyl-5-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-ethenyl-6-oxo-2-pyridinyl]-2-methyl-N'-(oxan-4-yl)butanimidamide?
The canonical SMILES for N-[1-butyl-5-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-ethenyl-6-oxo-2-pyridinyl]-2-methyl-N'-(oxan-4-yl)butanimidamide is C=Cc1cc(-c2ccc(-c3noc(C)n3)cc2Cl)c(=O)n(CCCC)c1N/C(=N/C1CCOCC1)C(C)CC.
What is the InChIKey of N-[1-butyl-5-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-ethenyl-6-oxo-2-pyridinyl]-2-methyl-N'-(oxan-4-yl)butanimidamide?
The InChIKey is HBHUQEWRBKNVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5O3/c1-6-9-14-36-29(34-27(19(4)7-2)33-23-12-15-38-16-13-23)21(8-3)17-25(30(36)37)24-11-10-22(18-26(24)31)28-32-20(5)39-35-28/h8,10-11,17-19,23H,3,6-7,9,12-16H2,1-2,4-5H3,(H,33,34).
What are the key properties of N-[1-butyl-5-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-ethenyl-6-oxo-2-pyridinyl]-2-methyl-N'-(oxan-4-yl)butanimidamide?
N-[1-butyl-5-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-ethenyl-6-oxo-2-pyridinyl]-2-methyl-N'-(oxan-4-yl)butanimidamide has a molecular weight of 552.12 g/mol, XLogP of 7.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-butyl-5-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-ethenyl-6-oxo-2-pyridinyl]-2-methyl-N'-(oxan-4-yl)butanimidamide is sourced from PubChem (CID 123824170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).