2-butyl-4-ethyl-7-methyl-1,4-benzoxazin-3-one;2-chloro-4-[(4-methyl-6-oxooct-1-en-2-yl)amino]benzonitrile;ethane

C33H46ClN3O3 — CID 144704145

IUPAC2-butyl-4-ethyl-7-methyl-1,4-benzoxazin-3-one;2-chloro-4-[(4-methyl-6-oxooct-1-en-2-yl)amino]benzonitrile;ethane
SMILESC=C(CC(C)CC(=O)CC)Nc1ccc(C#N)c(Cl)c1.CC.CCCCC1Oc2cc(C)ccc2N(CC)C1=O
InChIInChI=1S/C16H19ClN2O.C15H21NO2.C2H6/c1-4-15(20)8-11(2)7-12(3)19-14-6-5-13(10-18)16(17)9-14;1-4-6-7-13-15(17)16(5-2)12-9-8-11(3)10-14(12)18-13;1-2/h5-6,9,11,19H,3-4,7-8H2,1-2H3;8-10,13H,4-7H2,1-3H3;1-2H3
InChIKeyMKEFHMFZGJEQLO-UHFFFAOYSA-N
MW568.20 g/mol
LogP8.86
Rot. Bonds11

About 2-butyl-4-ethyl-7-methyl-1,4-benzoxazin-3-one;2-chloro-4-[(4-methyl-6-oxooct-1-en-2-yl)amino]benzonitrile;ethane

2-butyl-4-ethyl-7-methyl-1,4-benzoxazin-3-one;2-chloro-4-[(4-methyl-6-oxooct-1-en-2-yl)amino]benzonitrile;ethane (PubChem CID 144704145) has the molecular formula C33H46ClN3O3 and a molecular weight of 568.20 g/mol. Its IUPAC name is 2-butyl-4-ethyl-7-methyl-1,4-benzoxazin-3-one;2-chloro-4-[(4-methyl-6-oxooct-1-en-2-yl)amino]benzonitrile;ethane.

Molecular Properties

Compound Name2-butyl-4-ethyl-7-methyl-1,4-benzoxazin-3-one;2-chloro-4-[(4-methyl-6-oxooct-1-en-2-yl)amino]benzonitrile;ethane
PubChem CID144704145
Molecular FormulaC33H46ClN3O3
Molecular Weight568.20 g/mol
Exact Mass567.32
IUPAC Name2-butyl-4-ethyl-7-methyl-1,4-benzoxazin-3-one;2-chloro-4-[(4-methyl-6-oxooct-1-en-2-yl)amino]benzonitrile;ethane
SMILESC=C(CC(C)CC(=O)CC)Nc1ccc(C#N)c(Cl)c1.CC.CCCCC1Oc2cc(C)ccc2N(CC)C1=O
InChIInChI=1S/C16H19ClN2O.C15H21NO2.C2H6/c1-4-15(20)8-11(2)7-12(3)19-14-6-5-13(10-18)16(17)9-14;1-4-6-7-13-15(17)16(5-2)12-9-8-11(3)10-14(12)18-13;1-2/h5-6,9,11,19H,3-4,7-8H2,1-2H3;8-10,13H,4-7H2,1-3H3;1-2H3
InChIKeyMKEFHMFZGJEQLO-UHFFFAOYSA-N
XLogP8.86
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.20
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-methylbenzonitrile;ethane;3-methyloctane
CID 143704166
N-(3-chloro-4-cyanophenyl)-3-methyl-5-oxohexanamide
CID 144704139
N-(3-chloro-4-cyanophenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46647504
2-[butyl(2-hydroxyethyl)amino]-N-(3-chloro-4-cyanophenyl)acetamide
CID 60689275
N-(3-chloro-4-cyanophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)acetamide
CID 65417290
2-(3-chloro-4-cyanoanilino)-N-pentan-2-ylpropanamide
CID 43348095
2-(butan-2-ylamino)-N-(3-chloro-4-cyanophenyl)acetamide
CID 54918086
N-(3-chloro-4-cyanophenyl)-N'-(1,3-diethyl-7-fluoro-2,4-dioxoquinazolin-6-yl)-3-methylpentanediamide
CID 90454950
N-(3-chloro-4-cyanophenyl)-2-(2,6-dimethylmorpholin-4-yl)propanamide
CID 46631115
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
1-(3-chloro-4-cyanophenyl)-3-ethylurea
CID 115569840
N-(3-chloro-4-cyanophenyl)-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 7181965

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-ethyl-7-methyl-1,4-benzoxazin-3-one;2-chloro-4-[(4-methyl-6-oxooct-1-en-2-yl)amino]benzonitrile;ethane?
The IUPAC name of 2-butyl-4-ethyl-7-methyl-1,4-benzoxazin-3-one;2-chloro-4-[(4-methyl-6-oxooct-1-en-2-yl)amino]benzonitrile;ethane (CID 144704145) is 2-butyl-4-ethyl-7-methyl-1,4-benzoxazin-3-one;2-chloro-4-[(4-methyl-6-oxooct-1-en-2-yl)amino]benzonitrile;ethane.
What is the SMILES notation for 2-butyl-4-ethyl-7-methyl-1,4-benzoxazin-3-one;2-chloro-4-[(4-methyl-6-oxooct-1-en-2-yl)amino]benzonitrile;ethane?
The canonical SMILES for 2-butyl-4-ethyl-7-methyl-1,4-benzoxazin-3-one;2-chloro-4-[(4-methyl-6-oxooct-1-en-2-yl)amino]benzonitrile;ethane is C=C(CC(C)CC(=O)CC)Nc1ccc(C#N)c(Cl)c1.CC.CCCCC1Oc2cc(C)ccc2N(CC)C1=O.
What is the InChIKey of 2-butyl-4-ethyl-7-methyl-1,4-benzoxazin-3-one;2-chloro-4-[(4-methyl-6-oxooct-1-en-2-yl)amino]benzonitrile;ethane?
The InChIKey is MKEFHMFZGJEQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O.C15H21NO2.C2H6/c1-4-15(20)8-11(2)7-12(3)19-14-6-5-13(10-18)16(17)9-14;1-4-6-7-13-15(17)16(5-2)12-9-8-11(3)10-14(12)18-13;1-2/h5-6,9,11,19H,3-4,7-8H2,1-2H3;8-10,13H,4-7H2,1-3H3;1-2H3.
What are the key properties of 2-butyl-4-ethyl-7-methyl-1,4-benzoxazin-3-one;2-chloro-4-[(4-methyl-6-oxooct-1-en-2-yl)amino]benzonitrile;ethane?
2-butyl-4-ethyl-7-methyl-1,4-benzoxazin-3-one;2-chloro-4-[(4-methyl-6-oxooct-1-en-2-yl)amino]benzonitrile;ethane has a molecular weight of 568.20 g/mol, XLogP of 8.86, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-ethyl-7-methyl-1,4-benzoxazin-3-one;2-chloro-4-[(4-methyl-6-oxooct-1-en-2-yl)amino]benzonitrile;ethane is sourced from PubChem (CID 144704145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).