N-[3-methyl-1-[2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide

C27H29N3O3 — CID 3486870

IUPACN-[3-methyl-1-[2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
SMILESCc1cccc(COc2ccc(C=NNC(=O)C(NC(=O)c3ccccc3)C(C)C)cc2)c1
InChIInChI=1S/C27H29N3O3/c1-19(2)25(29-26(31)23-10-5-4-6-11-23)27(32)30-28-17-21-12-14-24(15-13-21)33-18-22-9-7-8-20(3)16-22/h4-17,19,25H,18H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyLUENQMQFYINENT-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.48
Rot. Bonds9

About N-[3-methyl-1-[2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide

N-[3-methyl-1-[2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide (PubChem CID 3486870) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[3-methyl-1-[2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-methyl-1-[2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
PubChem CID3486870
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC NameN-[3-methyl-1-[2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
SMILESCc1cccc(COc2ccc(C=NNC(=O)C(NC(=O)c3ccccc3)C(C)C)cc2)c1
InChIInChI=1S/C27H29N3O3/c1-19(2)25(29-26(31)23-10-5-4-6-11-23)27(32)30-28-17-21-12-14-24(15-13-21)33-18-22-9-7-8-20(3)16-22/h4-17,19,25H,18H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyLUENQMQFYINENT-UHFFFAOYSA-N
XLogP4.48
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[3-methyl-1-oxo-1-[2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide
CID 3300933
N-[1-[2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3664195
4-chloro-N-[1-[2-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3514183
N-[3-methyl-1-oxo-1-[2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]butan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3625204
N-[(2S)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 129360194
N-[(3-methylphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 4932966
N-[1-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4532278
N-[(2R)-1-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 129439224
N-[(4-methylphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 4932926
N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3657472
N-[1-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 4313948
N-[1-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 3272981

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[3-methyl-1-[2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide (CID 3486870) is N-[3-methyl-1-[2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[3-methyl-1-[2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[3-methyl-1-[2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide is Cc1cccc(COc2ccc(C=NNC(=O)C(NC(=O)c3ccccc3)C(C)C)cc2)c1.
What is the InChIKey of N-[3-methyl-1-[2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?
The InChIKey is LUENQMQFYINENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-19(2)25(29-26(31)23-10-5-4-6-11-23)27(32)30-28-17-21-12-14-24(15-13-21)33-18-22-9-7-8-20(3)16-22/h4-17,19,25H,18H2,1-3H3,(H,29,31)(H,30,32).
What are the key properties of N-[3-methyl-1-[2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?
N-[3-methyl-1-[2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide has a molecular weight of 443.55 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-[2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 3486870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).