N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide

C27H21N5O5 — CID 4892267

IUPACN-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide
SMILESCOc1ccc(CCNC(=O)C(C#N)=C2N=C(NC(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1
InChIInChI=1S/C27H21N5O5/c1-37-20-12-6-17(7-13-20)14-15-29-27(34)23(16-28)24-21-4-2-3-5-22(21)25(30-24)31-26(33)18-8-10-19(11-9-18)32(35)36/h2-13H,14-15H2,1H3,(H,29,34)(H,30,31,33)
InChIKeyQDDWMEGMQXYINX-UHFFFAOYSA-N
MW495.50 g/mol
LogP3.39
Rot. Bonds7

About N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide

N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide (PubChem CID 4892267) has the molecular formula C27H21N5O5 and a molecular weight of 495.50 g/mol. Its IUPAC name is N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide
PubChem CID4892267
Molecular FormulaC27H21N5O5
Molecular Weight495.50 g/mol
Exact Mass495.15
IUPAC NameN-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide
SMILESCOc1ccc(CCNC(=O)C(C#N)=C2N=C(NC(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1
InChIInChI=1S/C27H21N5O5/c1-37-20-12-6-17(7-13-20)14-15-29-27(34)23(16-28)24-21-4-2-3-5-22(21)25(30-24)31-26(33)18-8-10-19(11-9-18)32(35)36/h2-13H,14-15H2,1H3,(H,29,34)(H,30,31,33)
InChIKeyQDDWMEGMQXYINX-UHFFFAOYSA-N
XLogP3.39
TPSA146.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide
CID 4860255
N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide
CID 4908068
N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide
CID 6228946
N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-4-nitrobenzamide
CID 6224932
N-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-nitrobenzamide
CID 4891928
4-tert-butyl-N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4975720
2,4-dichloro-N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4909384
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
N-[2-(4-methoxyphenyl)ethyl]-N'-(2-nitrophenyl)oxamide
CID 7585365
N-[(4-methoxyphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]benzamide
CID 10938001
N-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)propanamide
CID 2944222
N-[2-(4-methoxyphenyl)ethyl]-5-nitro-1H-indole-2-carboxamide
CID 127051943

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide?
The IUPAC name of N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide (CID 4892267) is N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide is COc1ccc(CCNC(=O)C(C#N)=C2N=C(NC(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1.
What is the InChIKey of N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide?
The InChIKey is QDDWMEGMQXYINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O5/c1-37-20-12-6-17(7-13-20)14-15-29-27(34)23(16-28)24-21-4-2-3-5-22(21)25(30-24)31-26(33)18-8-10-19(11-9-18)32(35)36/h2-13H,14-15H2,1H3,(H,29,34)(H,30,31,33).
What are the key properties of N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide?
N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide has a molecular weight of 495.50 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide is sourced from PubChem (CID 4892267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).