1-[3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)phenyl]piperidine-2,6-dione

C21H21N3O4 — CID 3339995

IUPAC1-[3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)phenyl]piperidine-2,6-dione
SMILESO=C1CCCC(=O)N1c1ccc(NC2CCCc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21N3O4/c25-20-9-4-10-21(26)23(20)15-11-12-18(19(13-15)24(27)28)22-17-8-3-6-14-5-1-2-7-16(14)17/h1-2,5,7,11-13,17,22H,3-4,6,8-10H2
InChIKeyMGNDATOYJNKARF-UHFFFAOYSA-N
MW379.42 g/mol
LogP4.13
Rot. Bonds4

About 1-[3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)phenyl]piperidine-2,6-dione

1-[3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)phenyl]piperidine-2,6-dione (PubChem CID 3339995) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-[3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name1-[3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)phenyl]piperidine-2,6-dione
PubChem CID3339995
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name1-[3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)phenyl]piperidine-2,6-dione
SMILESO=C1CCCC(=O)N1c1ccc(NC2CCCc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21N3O4/c25-20-9-4-10-21(26)23(20)15-11-12-18(19(13-15)24(27)28)22-17-8-3-6-14-5-1-2-7-16(14)17/h1-2,5,7,11-13,17,22H,3-4,6,8-10H2
InChIKeyMGNDATOYJNKARF-UHFFFAOYSA-N
XLogP4.13
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(1S)-N-(2-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 7410620
3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzamide
CID 7810315
N-(5-fluoro-2-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 62376615
N-[4-fluoro-2-nitro-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)phenyl]acetamide
CID 43056658
N-(2-bromo-4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43742304
4-nitro-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,2-diamine
CID 62506812
N-(2-methyl-4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43719937
N-[2-(dimethylamino)ethyl]-3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide
CID 9282816
N-cyclopropyl-4-(2,3-dihydro-1H-inden-1-ylamino)-3-nitrobenzamide
CID 51301435
4-(2,3-dihydro-1H-inden-1-ylamino)-3-nitro-N-propan-2-ylbenzamide
CID 51301434
N-(2-chloro-6-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 63541987
1-[3-nitro-4-(prop-2-enylamino)phenyl]piperidine-2,6-dione
CID 24761538

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)phenyl]piperidine-2,6-dione?
The IUPAC name of 1-[3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)phenyl]piperidine-2,6-dione (CID 3339995) is 1-[3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)phenyl]piperidine-2,6-dione.
What is the SMILES notation for 1-[3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)phenyl]piperidine-2,6-dione?
The canonical SMILES for 1-[3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)phenyl]piperidine-2,6-dione is O=C1CCCC(=O)N1c1ccc(NC2CCCc3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)phenyl]piperidine-2,6-dione?
The InChIKey is MGNDATOYJNKARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-20-9-4-10-21(26)23(20)15-11-12-18(19(13-15)24(27)28)22-17-8-3-6-14-5-1-2-7-16(14)17/h1-2,5,7,11-13,17,22H,3-4,6,8-10H2.
What are the key properties of 1-[3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)phenyl]piperidine-2,6-dione?
1-[3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)phenyl]piperidine-2,6-dione has a molecular weight of 379.42 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)phenyl]piperidine-2,6-dione is sourced from PubChem (CID 3339995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).