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

C24H27N3O4 — CID 3283419

IUPACN-[1-[2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESC#CCOc1ccc(C=NNC(=O)C(NC(=O)c2ccccc2)C(C)C)cc1OCC
InChIInChI=1S/C24H27N3O4/c1-5-14-31-20-13-12-18(15-21(20)30-6-2)16-25-27-24(29)22(17(3)4)26-23(28)19-10-8-7-9-11-19/h1,7-13,15-17,22H,6,14H2,2-4H3,(H,26,28)(H,27,29)
InChIKeyJPOCDSUJUGIPKS-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.00
Rot. Bonds10

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

N-[1-[2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 3283419) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[1-[2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID3283419
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC NameN-[1-[2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESC#CCOc1ccc(C=NNC(=O)C(NC(=O)c2ccccc2)C(C)C)cc1OCC
InChIInChI=1S/C24H27N3O4/c1-5-14-31-20-13-12-18(15-21(20)30-6-2)16-25-27-24(29)22(17(3)4)26-23(28)19-10-8-7-9-11-19/h1,7-13,15-17,22H,6,14H2,2-4H3,(H,26,28)(H,27,29)
InChIKeyJPOCDSUJUGIPKS-UHFFFAOYSA-N
XLogP3.00
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.00
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

methyl 2-[4-[[(2-benzamido-3-methylbutanoyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
CID 4314853
N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3500177
4-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3881547
N-[1-[(2Z)-2-[(3-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 6174037
N-[1-[2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 3915557
1,3-bis[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]urea
CID 6105690
4-chloro-N-[1-[2-[(3-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3255247
N-[(Z)-(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 7037969
N-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 9077784
methyl 2-[2-ethoxy-4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3935206
N-[1-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3385169
N-[1-[2-[(3-bromo-4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 3874102

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[1-[2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 3283419) is N-[1-[2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[1-[2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[1-[2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is C#CCOc1ccc(C=NNC(=O)C(NC(=O)c2ccccc2)C(C)C)cc1OCC.
What is the InChIKey of N-[1-[2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is JPOCDSUJUGIPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-5-14-31-20-13-12-18(15-21(20)30-6-2)16-25-27-24(29)22(17(3)4)26-23(28)19-10-8-7-9-11-19/h1,7-13,15-17,22H,6,14H2,2-4H3,(H,26,28)(H,27,29).
What are the key properties of N-[1-[2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
N-[1-[2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 421.50 g/mol, XLogP of 3.00, 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-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 3283419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).