N-[3-[2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

C27H26BrN5O4 — CID 5205569

IUPACN-[3-[2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCN(CC)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2ccc(Br)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H26BrN5O4/c1-3-32(4-2)22-13-10-19(11-14-22)16-24(30-26(34)21-8-6-5-7-9-21)27(35)31-29-18-20-12-15-23(28)25(17-20)33(36)37/h5-18H,3-4H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyINPLUNUPIFVKPZ-UHFFFAOYSA-N
MW564.44 g/mol
LogP5.12
Rot. Bonds10

About N-[3-[2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

N-[3-[2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 5205569) has the molecular formula C27H26BrN5O4 and a molecular weight of 564.44 g/mol. Its IUPAC name is N-[3-[2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID5205569
Molecular FormulaC27H26BrN5O4
Molecular Weight564.44 g/mol
Exact Mass563.12
IUPAC NameN-[3-[2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCN(CC)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2ccc(Br)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H26BrN5O4/c1-3-32(4-2)22-13-10-19(11-14-22)16-24(30-26(34)21-8-6-5-7-9-21)27(35)31-29-18-20-12-15-23(28)25(17-20)33(36)37/h5-18H,3-4H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyINPLUNUPIFVKPZ-UHFFFAOYSA-N
XLogP5.12
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.44
LogP ≤ 55.12
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-[3-[2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3809543
N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 171978576
N-[(E)-3-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 137231556
N-[(Z)-3-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 137231555
N-[1-[4-(dimethylamino)phenyl]-3-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5136449
[3-[(Z)-[[(Z)-2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 7074013
N-[(E)-3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 9499561
[4-[[[2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 4531779
N-[3-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135821395
2-chloro-N-[1-[4-(diethylamino)phenyl]-3-[2-[(5-hydroxy-2-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 4541540
2-[[[(Z)-2-[(2-chlorobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-6-nitrophenolate
CID 7000284
N-[(Z)-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-(4-propoxyphenyl)prop-1-en-2-yl]benzamide
CID 135419833

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-[2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 5205569) is N-[3-[2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-[2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-[2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is CCN(CC)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2ccc(Br)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[3-[2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is INPLUNUPIFVKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN5O4/c1-3-32(4-2)22-13-10-19(11-14-22)16-24(30-26(34)21-8-6-5-7-9-21)27(35)31-29-18-20-12-15-23(28)25(17-20)33(36)37/h5-18H,3-4H2,1-2H3,(H,30,34)(H,31,35).
What are the key properties of N-[3-[2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
N-[3-[2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 564.44 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 5205569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).