[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate

C21H21Cl2N3O5 — CID 4638659

IUPAC[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCC1CCCN(c2ccc(C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C21H21Cl2N3O5/c1-13-3-2-8-25(11-13)18-7-4-14(9-19(18)26(29)30)21(28)31-12-20(27)24-17-10-15(22)5-6-16(17)23/h4-7,9-10,13H,2-3,8,11-12H2,1H3,(H,24,27)
InChIKeyCQGSIVSGCYAKGO-UHFFFAOYSA-N
MW466.32 g/mol
LogP4.93
Rot. Bonds6

About [2-(2,5-dichloroanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate

[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate (PubChem CID 4638659) has the molecular formula C21H21Cl2N3O5 and a molecular weight of 466.32 g/mol. Its IUPAC name is [2-(2,5-dichloroanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
PubChem CID4638659
Molecular FormulaC21H21Cl2N3O5
Molecular Weight466.32 g/mol
Exact Mass465.09
IUPAC Name[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCC1CCCN(c2ccc(C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C21H21Cl2N3O5/c1-13-3-2-8-25(11-13)18-7-4-14(9-19(18)26(29)30)21(28)31-12-20(27)24-17-10-15(22)5-6-16(17)23/h4-7,9-10,13H,2-3,8,11-12H2,1H3,(H,24,27)
InChIKeyCQGSIVSGCYAKGO-UHFFFAOYSA-N
XLogP4.93
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.32
LogP ≤ 54.93
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

[2-(2-methylanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42962947
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 41039402
[2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7998698
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42962946
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 42524149
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 9483775
[2-(3-methylbutylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376574
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854262
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 11914789
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854291
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880779
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 24518313

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dichloroanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?
The IUPAC name of [2-(2,5-dichloroanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate (CID 4638659) is [2-(2,5-dichloroanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate.
What is the SMILES notation for [2-(2,5-dichloroanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?
The canonical SMILES for [2-(2,5-dichloroanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate is CC1CCCN(c2ccc(C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of [2-(2,5-dichloroanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?
The InChIKey is CQGSIVSGCYAKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O5/c1-13-3-2-8-25(11-13)18-7-4-14(9-19(18)26(29)30)21(28)31-12-20(27)24-17-10-15(22)5-6-16(17)23/h4-7,9-10,13H,2-3,8,11-12H2,1H3,(H,24,27).
What are the key properties of [2-(2,5-dichloroanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate has a molecular weight of 466.32 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dichloroanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 4638659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).