N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzamide

C24H27ClN4O5 — CID 26058794

IUPACN-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzamide
SMILESC/C(=N/NC(=O)c1ccc(OCC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C24H27ClN4O5/c1-15-5-4-6-16(2)28(15)23(30)14-34-20-10-7-18(8-11-20)24(31)27-26-17(3)19-9-12-21(25)22(13-19)29(32)33/h7-13,15-16H,4-6,14H2,1-3H3,(H,27,31)/b26-17-/t15-,16-/m0/s1
InChIKeyWCJMUVUCJCALNO-SUEICXKMSA-N
MW486.96 g/mol
LogP4.57
Rot. Bonds7

About N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzamide

N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzamide (PubChem CID 26058794) has the molecular formula C24H27ClN4O5 and a molecular weight of 486.96 g/mol. Its IUPAC name is N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzamide
PubChem CID26058794
Molecular FormulaC24H27ClN4O5
Molecular Weight486.96 g/mol
Exact Mass486.17
IUPAC NameN-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzamide
SMILESC/C(=N/NC(=O)c1ccc(OCC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C24H27ClN4O5/c1-15-5-4-6-16(2)28(15)23(30)14-34-20-10-7-18(8-11-20)24(31)27-26-17(3)19-9-12-21(25)22(13-19)29(32)33/h7-13,15-16H,4-6,14H2,1-3H3,(H,27,31)/b26-17-/t15-,16-/m0/s1
InChIKeyWCJMUVUCJCALNO-SUEICXKMSA-N
XLogP4.57
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide
CID 4038488
(4-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 6941661
4-chloro-N-[1-(4-chlorophenyl)ethylideneamino]-3-nitrobenzamide
CID 3407766
4-chloro-N-[1-(4-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 905379
2-chloro-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]benzamide
CID 7937156
(5S)-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7860722
N-[3-(aminomethyl)pentan-3-yl]-4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzamide
CID 119569045
1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone
CID 78762245
N-(butan-2-ylideneamino)-4-chloro-3-nitrobenzamide
CID 923552
1-[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]phenyl]propan-1-one
CID 78760343
4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-N-pyridin-4-ylbenzamide
CID 25352382
N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-2-(4-fluorophenyl)acetamide
CID 7428724

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzamide?
The IUPAC name of N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzamide (CID 26058794) is N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzamide.
What is the SMILES notation for N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzamide?
The canonical SMILES for N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzamide is C/C(=N/NC(=O)c1ccc(OCC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzamide?
The InChIKey is WCJMUVUCJCALNO-SUEICXKMSA-N. The full InChI is InChI=1S/C24H27ClN4O5/c1-15-5-4-6-16(2)28(15)23(30)14-34-20-10-7-18(8-11-20)24(31)27-26-17(3)19-9-12-21(25)22(13-19)29(32)33/h7-13,15-16H,4-6,14H2,1-3H3,(H,27,31)/b26-17-/t15-,16-/m0/s1.
What are the key properties of N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzamide?
N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzamide has a molecular weight of 486.96 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzamide is sourced from PubChem (CID 26058794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).