N-[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyphenyl)carbonimidoyl]-3-methylbenzamide

C28H32N4O2 — CID 135951076

IUPACN-[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyphenyl)carbonimidoyl]-3-methylbenzamide
SMILESCOc1ccccc1/N=C(\NC(=O)c1cccc(C)c1)N1CCN(c2cc(C)ccc2C)CC1
InChIInChI=1S/C28H32N4O2/c1-20-8-7-9-23(18-20)27(33)30-28(29-24-10-5-6-11-26(24)34-4)32-16-14-31(15-17-32)25-19-21(2)12-13-22(25)3/h5-13,18-19H,14-17H2,1-4H3,(H,29,30,33)
InChIKeyQKFDORKPZOXHCH-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.86
Rot. Bonds4

About N-[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyphenyl)carbonimidoyl]-3-methylbenzamide

N-[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyphenyl)carbonimidoyl]-3-methylbenzamide (PubChem CID 135951076) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyphenyl)carbonimidoyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyphenyl)carbonimidoyl]-3-methylbenzamide
PubChem CID135951076
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC NameN-[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyphenyl)carbonimidoyl]-3-methylbenzamide
SMILESCOc1ccccc1/N=C(\NC(=O)c1cccc(C)c1)N1CCN(c2cc(C)ccc2C)CC1
InChIInChI=1S/C28H32N4O2/c1-20-8-7-9-23(18-20)27(33)30-28(29-24-10-5-6-11-26(24)34-4)32-16-14-31(15-17-32)25-19-21(2)12-13-22(25)3/h5-13,18-19H,14-17H2,1-4H3,(H,29,30,33)
InChIKeyQKFDORKPZOXHCH-UHFFFAOYSA-N
XLogP4.86
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyphenyl)carbonimidoyl]-3-methylbenzamide?
The IUPAC name of N-[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyphenyl)carbonimidoyl]-3-methylbenzamide (CID 135951076) is N-[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyphenyl)carbonimidoyl]-3-methylbenzamide.
What is the SMILES notation for N-[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyphenyl)carbonimidoyl]-3-methylbenzamide?
The canonical SMILES for N-[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyphenyl)carbonimidoyl]-3-methylbenzamide is COc1ccccc1/N=C(\NC(=O)c1cccc(C)c1)N1CCN(c2cc(C)ccc2C)CC1.
What is the InChIKey of N-[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyphenyl)carbonimidoyl]-3-methylbenzamide?
The InChIKey is QKFDORKPZOXHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-20-8-7-9-23(18-20)27(33)30-28(29-24-10-5-6-11-26(24)34-4)32-16-14-31(15-17-32)25-19-21(2)12-13-22(25)3/h5-13,18-19H,14-17H2,1-4H3,(H,29,30,33).
What are the key properties of N-[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyphenyl)carbonimidoyl]-3-methylbenzamide?
N-[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyphenyl)carbonimidoyl]-3-methylbenzamide has a molecular weight of 456.59 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyphenyl)carbonimidoyl]-3-methylbenzamide is sourced from PubChem (CID 135951076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).