N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

C23H21N5O5 — CID 30491254

IUPACN-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C23H21N5O5/c1-27(2)18-10-8-16(9-11-18)14-20(25-22(29)17-6-4-3-5-7-17)23(30)26-24-15-19-12-13-21(33-19)28(31)32/h3-15H,1-2H3,(H,25,29)(H,26,30)/b20-14-,24-15-
InChIKeyVYNJYCLQKIGURU-RWGHZESESA-N
MW447.45 g/mol
LogP3.17
Rot. Bonds8

About N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 30491254) has the molecular formula C23H21N5O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID30491254
Molecular FormulaC23H21N5O5
Molecular Weight447.45 g/mol
Exact Mass447.15
IUPAC NameN-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C23H21N5O5/c1-27(2)18-10-8-16(9-11-18)14-20(25-22(29)17-6-4-3-5-7-17)23(30)26-24-15-19-12-13-21(33-19)28(31)32/h3-15H,1-2H3,(H,25,29)(H,26,30)/b20-14-,24-15-
InChIKeyVYNJYCLQKIGURU-RWGHZESESA-N
XLogP3.17
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 43907074
N-[1-[4-(dimethylamino)phenyl]-3-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5136449
N-[3-[2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2858424
N-[3-[2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3249604
N-[(E)-3-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129439649
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 136828758
N-[1-[4-(dimethylamino)phenyl]-3-[2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3892833
N-[1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135684223
[4-[[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 129439917
N-[3-[2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3099702
N-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46496700
N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 569827

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (CID 30491254) is N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is VYNJYCLQKIGURU-RWGHZESESA-N. The full InChI is InChI=1S/C23H21N5O5/c1-27(2)18-10-8-16(9-11-18)14-20(25-22(29)17-6-4-3-5-7-17)23(30)26-24-15-19-12-13-21(33-19)28(31)32/h3-15H,1-2H3,(H,25,29)(H,26,30)/b20-14-,24-15-.
What are the key properties of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 447.45 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 30491254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).