[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate

C24H26N4O5 — CID 41124307

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
SMILESC[C@H]1CCCN(c2ccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C24H26N4O5/c1-18-7-5-13-26(16-18)21-11-10-19(15-22(21)28(31)32)24(30)33-17-23(29)27(14-6-12-25)20-8-3-2-4-9-20/h2-4,8-11,15,18H,5-7,13-14,16-17H2,1H3/t18-/m0/s1
InChIKeyYMFSQFMXTPAWSR-SFHVURJKSA-N
MW450.50 g/mol
LogP3.93
Rot. Bonds8

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate (PubChem CID 41124307) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
PubChem CID41124307
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
SMILESC[C@H]1CCCN(c2ccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C24H26N4O5/c1-18-7-5-13-26(16-18)21-11-10-19(15-22(21)28(31)32)24(30)33-17-23(29)27(14-6-12-25)20-8-3-2-4-9-20/h2-4,8-11,15,18H,5-7,13-14,16-17H2,1H3/t18-/m0/s1
InChIKeyYMFSQFMXTPAWSR-SFHVURJKSA-N
XLogP3.93
TPSA116.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-cyanopropyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 43016206
[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 9483769
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 27310596
[(3S)-3-cyano-4-imino-2-oxopentyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7753820
(2-oxo-2-piperidin-1-ylethyl) 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376617
[2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7998698
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 51466242
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 129419142
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23876142
[2-(2-methylanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42962947
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42976012
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23849064

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate (CID 41124307) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate is C[C@H]1CCCN(c2ccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc2[N+](=O)[O-])C1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The InChIKey is YMFSQFMXTPAWSR-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-18-7-5-13-26(16-18)21-11-10-19(15-22(21)28(31)32)24(30)33-17-23(29)27(14-6-12-25)20-8-3-2-4-9-20/h2-4,8-11,15,18H,5-7,13-14,16-17H2,1H3/t18-/m0/s1.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate has a molecular weight of 450.50 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 41124307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).