3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]propanamide

C29H34N4O3 — CID 16806849

IUPAC3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]propanamide
SMILESCOc1ccc(OC)c(/C=N/NC(=O)CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C29H34N4O3/c1-35-26-13-14-27(36-2)25(21-26)22-30-31-28(34)15-16-32-17-19-33(20-18-32)29(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,21-22,29H,15-20H2,1-2H3,(H,31,34)/b30-22+
InChIKeyMUROJCOMGXGUDZ-JBASAIQMSA-N
MW486.62 g/mol
LogP3.95
Rot. Bonds10

About 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]propanamide

3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]propanamide (PubChem CID 16806849) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]propanamide
PubChem CID16806849
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]propanamide
SMILESCOc1ccc(OC)c(/C=N/NC(=O)CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C29H34N4O3/c1-35-26-13-14-27(36-2)25(21-26)22-30-31-28(34)15-16-32-17-19-33(20-18-32)29(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,21-22,29H,15-20H2,1-2H3,(H,31,34)/b30-22+
InChIKeyMUROJCOMGXGUDZ-JBASAIQMSA-N
XLogP3.95
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]propanamide (CID 16806849) is 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]propanamide is COc1ccc(OC)c(/C=N/NC(=O)CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]propanamide?
The InChIKey is MUROJCOMGXGUDZ-JBASAIQMSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-35-26-13-14-27(36-2)25(21-26)22-30-31-28(34)15-16-32-17-19-33(20-18-32)29(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,21-22,29H,15-20H2,1-2H3,(H,31,34)/b30-22+.
What are the key properties of 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]propanamide?
3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]propanamide has a molecular weight of 486.62 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 16806849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).