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

C25H27IN4O2 — CID 146025204

IUPAC3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(5-iodofuran-2-yl)methylideneamino]propanamide
SMILESO=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N/N=C/c1ccc(I)o1
InChIInChI=1S/C25H27IN4O2/c26-23-12-11-22(32-23)19-27-28-24(31)13-14-29-15-17-30(18-16-29)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,19,25H,13-18H2,(H,28,31)/b27-19+
InChIKeyMDLLIEIRLZWTCN-ZXVVBBHZSA-N
MW542.42 g/mol
LogP4.13
Rot. Bonds8

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

3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(5-iodofuran-2-yl)methylideneamino]propanamide (PubChem CID 146025204) has the molecular formula C25H27IN4O2 and a molecular weight of 542.42 g/mol. Its IUPAC name is 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(5-iodofuran-2-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(5-iodofuran-2-yl)methylideneamino]propanamide
PubChem CID146025204
Molecular FormulaC25H27IN4O2
Molecular Weight542.42 g/mol
Exact Mass542.12
IUPAC Name3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(5-iodofuran-2-yl)methylideneamino]propanamide
SMILESO=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N/N=C/c1ccc(I)o1
InChIInChI=1S/C25H27IN4O2/c26-23-12-11-22(32-23)19-27-28-24(31)13-14-29-15-17-30(18-16-29)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,19,25H,13-18H2,(H,28,31)/b27-19+
InChIKeyMDLLIEIRLZWTCN-ZXVVBBHZSA-N
XLogP4.13
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-benzhydrylpiperazin-1-yl)-N-(furan-2-ylmethylideneamino)propanamide
CID 3393441
N-[(Z)-(5-iodofuran-2-yl)methylideneamino]-3-morpholin-4-ylpropanamide
CID 5439570
3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(4-chlorophenyl)methylideneamino]propanamide
CID 6021675
(4R)-4-hydroxy-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]-4-phenylbutanamide
CID 94833727
3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide
CID 135909189
3-(4-benzhydrylpiperazin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 3393438
3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(1,2-diphenylindol-3-yl)methylideneamino]propanamide
CID 146025202
3-(4-benzhydrylpiperazin-1-yl)-N-propan-2-ylpropanamide
CID 33177312
N-(benzylideneamino)-3-(4-phenylpiperazin-1-yl)propanamide
CID 2692809
3-(4-benzhydrylpiperazin-1-yl)-N-(2-oxochromen-6-yl)propanamide
CID 176507451
N-[(Z)-(5-iodofuran-2-yl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 51394008
3-(4-benzhydrylpiperazin-1-yl)-N-(4-sulfamoylphenyl)propanamide
CID 24588553

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(5-iodofuran-2-yl)methylideneamino]propanamide?
The IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(5-iodofuran-2-yl)methylideneamino]propanamide (CID 146025204) is 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(5-iodofuran-2-yl)methylideneamino]propanamide.
What is the SMILES notation for 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(5-iodofuran-2-yl)methylideneamino]propanamide?
The canonical SMILES for 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(5-iodofuran-2-yl)methylideneamino]propanamide is O=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N/N=C/c1ccc(I)o1.
What is the InChIKey of 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(5-iodofuran-2-yl)methylideneamino]propanamide?
The InChIKey is MDLLIEIRLZWTCN-ZXVVBBHZSA-N. The full InChI is InChI=1S/C25H27IN4O2/c26-23-12-11-22(32-23)19-27-28-24(31)13-14-29-15-17-30(18-16-29)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,19,25H,13-18H2,(H,28,31)/b27-19+.
What are the key properties of 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(5-iodofuran-2-yl)methylideneamino]propanamide?
3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(5-iodofuran-2-yl)methylideneamino]propanamide has a molecular weight of 542.42 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(5-iodofuran-2-yl)methylideneamino]propanamide is sourced from PubChem (CID 146025204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).