N-[1-[2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

C25H28ClN3O4 — CID 3915557

IUPACN-[1-[2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESC#CCOc1c(Cl)cc(C=NNC(=O)C(NC(=O)c2ccc(C)cc2)C(C)C)cc1OCC
InChIInChI=1S/C25H28ClN3O4/c1-6-12-33-23-20(26)13-18(14-21(23)32-7-2)15-27-29-25(31)22(16(3)4)28-24(30)19-10-8-17(5)9-11-19/h1,8-11,13-16,22H,7,12H2,2-5H3,(H,28,30)(H,29,31)
InChIKeyYFBOCMFYJSCLCI-UHFFFAOYSA-N
MW469.97 g/mol
LogP3.96
Rot. Bonds10

About N-[1-[2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

N-[1-[2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (PubChem CID 3915557) has the molecular formula C25H28ClN3O4 and a molecular weight of 469.97 g/mol. Its IUPAC name is N-[1-[2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-[2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
PubChem CID3915557
Molecular FormulaC25H28ClN3O4
Molecular Weight469.97 g/mol
Exact Mass469.18
IUPAC NameN-[1-[2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESC#CCOc1c(Cl)cc(C=NNC(=O)C(NC(=O)c2ccc(C)cc2)C(C)C)cc1OCC
InChIInChI=1S/C25H28ClN3O4/c1-6-12-33-23-20(26)13-18(14-21(23)32-7-2)15-27-29-25(31)22(16(3)4)28-24(30)19-10-8-17(5)9-11-19/h1,8-11,13-16,22H,7,12H2,2-5H3,(H,28,30)(H,29,31)
InChIKeyYFBOCMFYJSCLCI-UHFFFAOYSA-N
XLogP3.96
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 3940379
N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169499
N-[1-[2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3283419
N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 135716613
N-[1-[(2Z)-2-[(3-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 6174037
N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126309772
N-[1-[(2Z)-2-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 6079929
4-chloro-N-[1-[2-[(3-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3255247
N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 135683441
methyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 5163046
N-[1-[2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide
CID 3520007
4-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3881547

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The IUPAC name of N-[1-[2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (CID 3915557) is N-[1-[2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[1-[2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[1-[2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is C#CCOc1c(Cl)cc(C=NNC(=O)C(NC(=O)c2ccc(C)cc2)C(C)C)cc1OCC.
What is the InChIKey of N-[1-[2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The InChIKey is YFBOCMFYJSCLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O4/c1-6-12-33-23-20(26)13-18(14-21(23)32-7-2)15-27-29-25(31)22(16(3)4)28-24(30)19-10-8-17(5)9-11-19/h1,8-11,13-16,22H,7,12H2,2-5H3,(H,28,30)(H,29,31).
What are the key properties of N-[1-[2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
N-[1-[2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide has a molecular weight of 469.97 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 3915557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).