N-(4-methoxyphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylpropanediamide

C27H29N3O4 — CID 4987126

IUPACN-(4-methoxyphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylpropanediamide
SMILESCOc1ccc(NC(=O)C(C(=O)NN=Cc2ccccc2OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C27H29N3O4/c1-19(2)25(26(31)29-22-13-15-23(33-3)16-14-22)27(32)30-28-17-21-11-7-8-12-24(21)34-18-20-9-5-4-6-10-20/h4-17,19,25H,18H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyVSMJXEYSPDOPLX-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.64
Rot. Bonds10

About N-(4-methoxyphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylpropanediamide

N-(4-methoxyphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylpropanediamide (PubChem CID 4987126) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylpropanediamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylpropanediamide
PubChem CID4987126
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC NameN-(4-methoxyphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylpropanediamide
SMILESCOc1ccc(NC(=O)C(C(=O)NN=Cc2ccccc2OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C27H29N3O4/c1-19(2)25(26(31)29-22-13-15-23(33-3)16-14-22)27(32)30-28-17-21-11-7-8-12-24(21)34-18-20-9-5-4-6-10-20/h4-17,19,25H,18H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyVSMJXEYSPDOPLX-UHFFFAOYSA-N
XLogP4.64
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-2-propan-2-yl-N'-[(2-prop-2-enoxyphenyl)methylideneamino]propanediamide
CID 4683985
N-(4-methoxyphenyl)-2-propan-2-yl-N'-[(2-propan-2-yloxyphenyl)methylideneamino]propanediamide
CID 4043475
N-[(2-ethoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 3978554
N-(4-methoxyphenyl)-N'-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylpropanediamide
CID 3459143
2-methyl-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]propanamide
CID 94833652
2-(4-methoxyanilino)-N-[(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4005340
(2S)-N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide
CID 6874182
N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3903944
N-(4-ethoxyphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]propanediamide
CID 4561777
2-(2-methoxyanilino)-N-[(2-phenylmethoxyphenyl)methylideneamino]propanamide
CID 71960236
4-methoxy-N-[3-methyl-1-[2-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 3548746
N-[[2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]-2-naphthalen-2-yloxypropanamide
CID 3542949

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylpropanediamide?
The IUPAC name of N-(4-methoxyphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylpropanediamide (CID 4987126) is N-(4-methoxyphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylpropanediamide.
What is the SMILES notation for N-(4-methoxyphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylpropanediamide?
The canonical SMILES for N-(4-methoxyphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylpropanediamide is COc1ccc(NC(=O)C(C(=O)NN=Cc2ccccc2OCc2ccccc2)C(C)C)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylpropanediamide?
The InChIKey is VSMJXEYSPDOPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-19(2)25(26(31)29-22-13-15-23(33-3)16-14-22)27(32)30-28-17-21-11-7-8-12-24(21)34-18-20-9-5-4-6-10-20/h4-17,19,25H,18H2,1-3H3,(H,29,31)(H,30,32).
What are the key properties of N-(4-methoxyphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylpropanediamide?
N-(4-methoxyphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylpropanediamide has a molecular weight of 459.55 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylpropanediamide is sourced from PubChem (CID 4987126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).