N-cyclohexyl-2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethylamino]-5-nitrobenzamide

C23H28N4O5 — CID 2968761

IUPACN-cyclohexyl-2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethylamino]-5-nitrobenzamide
SMILESO=C(NC1CCCCC1)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C23H28N4O5/c28-21(25-15-6-2-1-3-7-15)19-14-16(27(31)32)10-11-20(19)24-12-13-26-22(29)17-8-4-5-9-18(17)23(26)30/h4-5,10-11,14-15,17-18,24H,1-3,6-9,12-13H2,(H,25,28)
InChIKeyPNSSDGKCNINLIH-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.02
Rot. Bonds7

About N-cyclohexyl-2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethylamino]-5-nitrobenzamide

N-cyclohexyl-2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethylamino]-5-nitrobenzamide (PubChem CID 2968761) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is N-cyclohexyl-2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethylamino]-5-nitrobenzamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethylamino]-5-nitrobenzamide
PubChem CID2968761
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC NameN-cyclohexyl-2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethylamino]-5-nitrobenzamide
SMILESO=C(NC1CCCCC1)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C23H28N4O5/c28-21(25-15-6-2-1-3-7-15)19-14-16(27(31)32)10-11-20(19)24-12-13-26-22(29)17-8-4-5-9-18(17)23(26)30/h4-5,10-11,14-15,17-18,24H,1-3,6-9,12-13H2,(H,25,28)
InChIKeyPNSSDGKCNINLIH-UHFFFAOYSA-N
XLogP3.02
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-5-nitrobenzoic acid
CID 7348915
4-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-N-cyclohexyl-3-nitrobenzamide
CID 27105632
2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(5-chloro-2-methylphenyl)-5-nitrobenzamide
CID 51561886
N-cyclobutyl-2-(ethylamino)-5-nitrobenzamide
CID 62414267
N-cyclopentyl-2-hydrazinyl-5-nitrobenzamide
CID 62238321
2-(cyclopentylcarbamoyl)-4-nitrobenzoic acid
CID 110839554
N-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 56777624
N-cyclohexyl-4-[2-(2,5-dioxopyrrolidin-1-yl)ethylamino]-3-nitrobenzamide
CID 2969865
2-(ethylamino)-5-nitro-N-(oxan-4-yl)benzamide
CID 62170102
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopentylbenzamide
CID 9467589
2-chloro-N-cycloheptyl-4-nitrobenzamide
CID 732198
N-cyclobutyl-2-iodo-5-nitrobenzamide
CID 62416139

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethylamino]-5-nitrobenzamide?
The IUPAC name of N-cyclohexyl-2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethylamino]-5-nitrobenzamide (CID 2968761) is N-cyclohexyl-2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethylamino]-5-nitrobenzamide.
What is the SMILES notation for N-cyclohexyl-2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethylamino]-5-nitrobenzamide?
The canonical SMILES for N-cyclohexyl-2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethylamino]-5-nitrobenzamide is O=C(NC1CCCCC1)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of N-cyclohexyl-2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethylamino]-5-nitrobenzamide?
The InChIKey is PNSSDGKCNINLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c28-21(25-15-6-2-1-3-7-15)19-14-16(27(31)32)10-11-20(19)24-12-13-26-22(29)17-8-4-5-9-18(17)23(26)30/h4-5,10-11,14-15,17-18,24H,1-3,6-9,12-13H2,(H,25,28).
What are the key properties of N-cyclohexyl-2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethylamino]-5-nitrobenzamide?
N-cyclohexyl-2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethylamino]-5-nitrobenzamide has a molecular weight of 440.50 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethylamino]-5-nitrobenzamide is sourced from PubChem (CID 2968761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).