2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-benzyl-4-methyl-3-(1,2,4-triazol-1-yl)pentanamide

C26H33N7O4 — CID 175064491

IUPAC2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-benzyl-4-methyl-3-(1,2,4-triazol-1-yl)pentanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/C(C(=O)NCc2ccccc2)C(C(C)C)n2cncn2)cc1OC
InChIInChI=1S/C26H33N7O4/c1-17(2)24(33-16-28-15-30-33)23(25(35)29-14-18-8-6-5-7-9-18)32-26(27)31-22(34)13-19-10-11-20(36-3)21(12-19)37-4/h5-12,15-17,23-24H,13-14H2,1-4H3,(H,29,35)(H3,27,31,32,34)
InChIKeyZHAMESLPRSPIGA-UHFFFAOYSA-N
MW507.60 g/mol
LogP1.85
Rot. Bonds11

About 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-benzyl-4-methyl-3-(1,2,4-triazol-1-yl)pentanamide

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-benzyl-4-methyl-3-(1,2,4-triazol-1-yl)pentanamide (PubChem CID 175064491) has the molecular formula C26H33N7O4 and a molecular weight of 507.60 g/mol. Its IUPAC name is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-benzyl-4-methyl-3-(1,2,4-triazol-1-yl)pentanamide.

Molecular Properties

Compound Name2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-benzyl-4-methyl-3-(1,2,4-triazol-1-yl)pentanamide
PubChem CID175064491
Molecular FormulaC26H33N7O4
Molecular Weight507.60 g/mol
Exact Mass507.26
IUPAC Name2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-benzyl-4-methyl-3-(1,2,4-triazol-1-yl)pentanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/C(C(=O)NCc2ccccc2)C(C(C)C)n2cncn2)cc1OC
InChIInChI=1S/C26H33N7O4/c1-17(2)24(33-16-28-15-30-33)23(25(35)29-14-18-8-6-5-7-9-18)32-26(27)31-22(34)13-19-10-11-20(36-3)21(12-19)37-4/h5-12,15-17,23-24H,13-14H2,1-4H3,(H,29,35)(H3,27,31,32,34)
InChIKeyZHAMESLPRSPIGA-UHFFFAOYSA-N
XLogP1.85
TPSA145.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-benzyl-4-methyl-3-(1,2,4-triazol-1-yl)pentanamide?
The IUPAC name of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-benzyl-4-methyl-3-(1,2,4-triazol-1-yl)pentanamide (CID 175064491) is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-benzyl-4-methyl-3-(1,2,4-triazol-1-yl)pentanamide.
What is the SMILES notation for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-benzyl-4-methyl-3-(1,2,4-triazol-1-yl)pentanamide?
The canonical SMILES for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-benzyl-4-methyl-3-(1,2,4-triazol-1-yl)pentanamide is COc1ccc(CC(=O)N/C(N)=N/C(C(=O)NCc2ccccc2)C(C(C)C)n2cncn2)cc1OC.
What is the InChIKey of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-benzyl-4-methyl-3-(1,2,4-triazol-1-yl)pentanamide?
The InChIKey is ZHAMESLPRSPIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O4/c1-17(2)24(33-16-28-15-30-33)23(25(35)29-14-18-8-6-5-7-9-18)32-26(27)31-22(34)13-19-10-11-20(36-3)21(12-19)37-4/h5-12,15-17,23-24H,13-14H2,1-4H3,(H,29,35)(H3,27,31,32,34).
What are the key properties of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-benzyl-4-methyl-3-(1,2,4-triazol-1-yl)pentanamide?
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-benzyl-4-methyl-3-(1,2,4-triazol-1-yl)pentanamide has a molecular weight of 507.60 g/mol, XLogP of 1.85, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-benzyl-4-methyl-3-(1,2,4-triazol-1-yl)pentanamide is sourced from PubChem (CID 175064491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).