N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

C26H25N5O4 — CID 43907085

IUPACN-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESC/C(=N\NC(=O)/C(=C/c1ccc(N(C)C)cc1)NC(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H25N5O4/c1-18(21-10-7-11-23(17-21)31(34)35)28-29-26(33)24(27-25(32)20-8-5-4-6-9-20)16-19-12-14-22(15-13-19)30(2)3/h4-17H,1-3H3,(H,27,32)(H,29,33)/b24-16-,28-18+
InChIKeyRCXDAMACKZDVIK-RLIYSTCDSA-N
MW471.52 g/mol
LogP3.97
Rot. Bonds8

About N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 43907085) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID43907085
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC NameN-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESC/C(=N\NC(=O)/C(=C/c1ccc(N(C)C)cc1)NC(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H25N5O4/c1-18(21-10-7-11-23(17-21)31(34)35)28-29-26(33)24(27-25(32)20-8-5-4-6-9-20)16-19-12-14-22(15-13-19)30(2)3/h4-17H,1-3H3,(H,27,32)(H,29,33)/b24-16-,28-18+
InChIKeyRCXDAMACKZDVIK-RLIYSTCDSA-N
XLogP3.97
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2Z)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 136828758
N-[3-[2-[1-(2,4-dihydroxy-5-nitrophenyl)ethylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5000840
N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[(2Z)-2-(1-pyridin-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
CID 5336007
N-[(Z)-3-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 26368034
N-[(E)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 129440332
N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047
N-[1-[4-(dimethylamino)phenyl]-3-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5136449
N-[(Z)-3-[(2Z)-2-[1-(5-bromothiophen-2-yl)ethylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 45037766
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
[4-[[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 129439917
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 30491254
3-nitro-N-[1-(4-phenylphenyl)ethylideneamino]benzamide
CID 1070769

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (CID 43907085) is N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is C/C(=N\NC(=O)/C(=C/c1ccc(N(C)C)cc1)NC(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is RCXDAMACKZDVIK-RLIYSTCDSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-18(21-10-7-11-23(17-21)31(34)35)28-29-26(33)24(27-25(32)20-8-5-4-6-9-20)16-19-12-14-22(15-13-19)30(2)3/h4-17H,1-3H3,(H,27,32)(H,29,33)/b24-16-,28-18+.
What are the key properties of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 471.52 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 43907085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).