1-[4-[[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]amino]-3-nitrophenyl]ethanone

C22H25N3O4 — CID 39911963

IUPAC1-[4-[[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N[C@@H]2CC3(CCN(C)CC3)Oc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25N3O4/c1-15(26)16-7-8-18(20(13-16)25(27)28)23-19-14-22(9-11-24(2)12-10-22)29-21-6-4-3-5-17(19)21/h3-8,13,19,23H,9-12,14H2,1-2H3/t19-/m1/s1
InChIKeyAXNAFCFUMJUXQG-LJQANCHMSA-N
MW395.46 g/mol
LogP4.20
Rot. Bonds4

About 1-[4-[[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]amino]-3-nitrophenyl]ethanone

1-[4-[[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]amino]-3-nitrophenyl]ethanone (PubChem CID 39911963) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[4-[[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]amino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]amino]-3-nitrophenyl]ethanone
PubChem CID39911963
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name1-[4-[[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N[C@@H]2CC3(CCN(C)CC3)Oc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25N3O4/c1-15(26)16-7-8-18(20(13-16)25(27)28)23-19-14-22(9-11-24(2)12-10-22)29-21-6-4-3-5-17(19)21/h3-8,13,19,23H,9-12,14H2,1-2H3/t19-/m1/s1
InChIKeyAXNAFCFUMJUXQG-LJQANCHMSA-N
XLogP4.20
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-nitrophenyl]ethanone
CID 40677129
1-[4-[[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]amino]piperidin-1-yl]ethanone
CID 9102200
N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-5-nitro-1H-indazole-3-carboxamide
CID 112820329
3-(4-acetyl-2-nitroanilino)-1-phenylpyrrolidin-2-one
CID 133296511
1-[3-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]phenyl]ethanone
CID 18144595
2,2-dimethyl-N-(4-methylsulfonyl-2-nitrophenyl)-3,4-dihydrochromen-4-amine
CID 133363308
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
5-methyl-N-[(4S)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]furan-2-carboxamide
CID 51546641
1-(2-methoxyphenyl)-3-[(4S)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]urea
CID 40743676
N-[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 124628933
4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 31098173
1-[3-nitro-4-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]ethanone
CID 60503058

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]amino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]amino]-3-nitrophenyl]ethanone (CID 39911963) is 1-[4-[[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]amino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]amino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]amino]-3-nitrophenyl]ethanone is CC(=O)c1ccc(N[C@@H]2CC3(CCN(C)CC3)Oc3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]amino]-3-nitrophenyl]ethanone?
The InChIKey is AXNAFCFUMJUXQG-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-15(26)16-7-8-18(20(13-16)25(27)28)23-19-14-22(9-11-24(2)12-10-22)29-21-6-4-3-5-17(19)21/h3-8,13,19,23H,9-12,14H2,1-2H3/t19-/m1/s1.
What are the key properties of 1-[4-[[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]amino]-3-nitrophenyl]ethanone?
1-[4-[[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]amino]-3-nitrophenyl]ethanone has a molecular weight of 395.46 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]amino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 39911963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).