N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide

C18H21N5O4 — CID 6902526

IUPACN-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
SMILESO=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H21N5O4/c24-17(20-19-14-16-6-7-18(27-16)23(25)26)8-9-21-10-12-22(13-11-21)15-4-2-1-3-5-15/h1-7,14H,8-13H2,(H,20,24)/b19-14+
InChIKeyFZKWOMIHWFCYEI-XMHGGMMESA-N
MW371.40 g/mol
LogP1.85
Rot. Bonds7

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

N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide (PubChem CID 6902526) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
PubChem CID6902526
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC NameN-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
SMILESO=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H21N5O4/c24-17(20-19-14-16-6-7-18(27-16)23(25)26)8-9-21-10-12-22(13-11-21)15-4-2-1-3-5-15/h1-7,14H,8-13H2,(H,20,24)/b19-14+
InChIKeyFZKWOMIHWFCYEI-XMHGGMMESA-N
XLogP1.85
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide?
The IUPAC name of N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide (CID 6902526) is N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide is O=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide?
The InChIKey is FZKWOMIHWFCYEI-XMHGGMMESA-N. The full InChI is InChI=1S/C18H21N5O4/c24-17(20-19-14-16-6-7-18(27-16)23(25)26)8-9-21-10-12-22(13-11-21)15-4-2-1-3-5-15/h1-7,14H,8-13H2,(H,20,24)/b19-14+.
What are the key properties of N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide?
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide has a molecular weight of 371.40 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide is sourced from PubChem (CID 6902526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).