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

C23H28N4O5 — CID 27105632

IUPAC4-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-N-cyclohexyl-3-nitrobenzamide
SMILESO=C(NC1CCCCC1)c1ccc(NCCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C23H28N4O5/c28-21(25-16-6-2-1-3-7-16)15-10-11-19(20(14-15)27(31)32)24-12-13-26-22(29)17-8-4-5-9-18(17)23(26)30/h4-5,10-11,14,16-18,24H,1-3,6-9,12-13H2,(H,25,28)/t17-,18+
InChIKeyIVTYULKILJKVRZ-HDICACEKSA-N
MW440.50 g/mol
LogP3.02
Rot. Bonds7

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

4-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-N-cyclohexyl-3-nitrobenzamide (PubChem CID 27105632) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-N-cyclohexyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-N-cyclohexyl-3-nitrobenzamide
PubChem CID27105632
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name4-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-N-cyclohexyl-3-nitrobenzamide
SMILESO=C(NC1CCCCC1)c1ccc(NCCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C23H28N4O5/c28-21(25-16-6-2-1-3-7-16)15-10-11-19(20(14-15)27(31)32)24-12-13-26-22(29)17-8-4-5-9-18(17)23(26)30/h4-5,10-11,14,16-18,24H,1-3,6-9,12-13H2,(H,25,28)/t17-,18+
InChIKeyIVTYULKILJKVRZ-HDICACEKSA-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

N-cyclohexyl-4-[2-(2,5-dioxopyrrolidin-1-yl)ethylamino]-3-nitrobenzamide
CID 2969865
N-cyclohexyl-2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethylamino]-5-nitrobenzamide
CID 2968761
4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide
CID 27058026
N-cyclohexyl-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 51254591
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
4-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-3-nitro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 51560670
4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide
CID 92514041
4-(2-cyclohexylethylamino)-3-nitrobenzoic acid
CID 63538491
4-(ethylamino)-3-nitro-N-(thian-4-yl)benzamide
CID 115599746
4-(2-methoxyethylamino)-N-(4-methylcyclohexyl)-3-nitrobenzamide
CID 51255159
4-amino-N-cyclopentyl-3-nitrobenzamide
CID 25466600
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-N-cyclohexyl-3-nitrobenzamide?
The IUPAC name of 4-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-N-cyclohexyl-3-nitrobenzamide (CID 27105632) is 4-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-N-cyclohexyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-N-cyclohexyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-N-cyclohexyl-3-nitrobenzamide is O=C(NC1CCCCC1)c1ccc(NCCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-N-cyclohexyl-3-nitrobenzamide?
The InChIKey is IVTYULKILJKVRZ-HDICACEKSA-N. The full InChI is InChI=1S/C23H28N4O5/c28-21(25-16-6-2-1-3-7-16)15-10-11-19(20(14-15)27(31)32)24-12-13-26-22(29)17-8-4-5-9-18(17)23(26)30/h4-5,10-11,14,16-18,24H,1-3,6-9,12-13H2,(H,25,28)/t17-,18+.
What are the key properties of 4-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-N-cyclohexyl-3-nitrobenzamide?
4-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-N-cyclohexyl-3-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 4-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-N-cyclohexyl-3-nitrobenzamide is sourced from PubChem (CID 27105632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).