N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxamide

C28H33N5O4 — CID 144906043

IUPACN-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxamide
SMILESCCOc1ccccc1-c1nnc(C2CCCC(C(=O)N/C(C(=O)Nc3ccccc3)=C(\C)NC)C2)o1
InChIInChI=1S/C28H33N5O4/c1-4-36-23-16-9-8-15-22(23)28-33-32-27(37-28)20-12-10-11-19(17-20)25(34)31-24(18(2)29-3)26(35)30-21-13-6-5-7-14-21/h5-9,13-16,19-20,29H,4,10-12,17H2,1-3H3,(H,30,35)(H,31,34)/b24-18+
InChIKeySJQHITKCFKXCNK-HKOYGPOVSA-N
MW503.60 g/mol
LogP4.61
Rot. Bonds9

About N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxamide

N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxamide (PubChem CID 144906043) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxamide
PubChem CID144906043
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC NameN-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxamide
SMILESCCOc1ccccc1-c1nnc(C2CCCC(C(=O)N/C(C(=O)Nc3ccccc3)=C(\C)NC)C2)o1
InChIInChI=1S/C28H33N5O4/c1-4-36-23-16-9-8-15-22(23)28-33-32-27(37-28)20-12-10-11-19(17-20)25(34)31-24(18(2)29-3)26(35)30-21-13-6-5-7-14-21/h5-9,13-16,19-20,29H,4,10-12,17H2,1-3H3,(H,30,35)(H,31,34)/b24-18+
InChIKeySJQHITKCFKXCNK-HKOYGPOVSA-N
XLogP4.61
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxamide (CID 144906043) is N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxamide is CCOc1ccccc1-c1nnc(C2CCCC(C(=O)N/C(C(=O)Nc3ccccc3)=C(\C)NC)C2)o1.
What is the InChIKey of N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxamide?
The InChIKey is SJQHITKCFKXCNK-HKOYGPOVSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-4-36-23-16-9-8-15-22(23)28-33-32-27(37-28)20-12-10-11-19(17-20)25(34)31-24(18(2)29-3)26(35)30-21-13-6-5-7-14-21/h5-9,13-16,19-20,29H,4,10-12,17H2,1-3H3,(H,30,35)(H,31,34)/b24-18+.
What are the key properties of N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxamide?
N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 4.61, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-3-[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 144906043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).