3-chloro-N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]benzamide

C19H19Cl2N3O3 — CID 50881515

IUPAC3-chloro-N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]benzamide
SMILESCC1CCN(c2cc(NC(=O)c3cccc(Cl)c3)c(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H19Cl2N3O3/c1-12-5-7-23(8-6-12)17-11-16(15(21)10-18(17)24(26)27)22-19(25)13-3-2-4-14(20)9-13/h2-4,9-12H,5-8H2,1H3,(H,22,25)
InChIKeyQDKSTQXPKIXXEN-UHFFFAOYSA-N
MW408.29 g/mol
LogP5.39
Rot. Bonds4

About 3-chloro-N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]benzamide

3-chloro-N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]benzamide (PubChem CID 50881515) has the molecular formula C19H19Cl2N3O3 and a molecular weight of 408.29 g/mol. Its IUPAC name is 3-chloro-N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]benzamide
PubChem CID50881515
Molecular FormulaC19H19Cl2N3O3
Molecular Weight408.29 g/mol
Exact Mass407.08
IUPAC Name3-chloro-N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]benzamide
SMILESCC1CCN(c2cc(NC(=O)c3cccc(Cl)c3)c(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H19Cl2N3O3/c1-12-5-7-23(8-6-12)17-11-16(15(21)10-18(17)24(26)27)22-19(25)13-3-2-4-14(20)9-13/h2-4,9-12H,5-8H2,1H3,(H,22,25)
InChIKeyQDKSTQXPKIXXEN-UHFFFAOYSA-N
XLogP5.39
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.29
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)benzamide
CID 50881453
3-chloro-N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)benzamide
CID 50881507
N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-2-methylpropanamide
CID 50881198
N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)-3-methoxybenzamide
CID 50881808
N-[2-chloro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]-3-methoxybenzamide
CID 50881799
N-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4842911
3-chloro-N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]benzamide
CID 50881478
N-[2-chloro-5-[(2R)-2-methylpiperidin-1-yl]-4-nitrophenyl]-3-methoxybenzamide
CID 95733373
N-(2-cyanophenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274637
3,4-dichloro-N-[2-chloro-5-(4-ethylpiperazin-1-yl)-4-nitrophenyl]benzamide
CID 50881487
2-[2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]phenyl]acetic acid
CID 119353096
N-[3-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 27447562

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]benzamide?
The IUPAC name of 3-chloro-N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]benzamide (CID 50881515) is 3-chloro-N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]benzamide is CC1CCN(c2cc(NC(=O)c3cccc(Cl)c3)c(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-chloro-N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]benzamide?
The InChIKey is QDKSTQXPKIXXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3/c1-12-5-7-23(8-6-12)17-11-16(15(21)10-18(17)24(26)27)22-19(25)13-3-2-4-14(20)9-13/h2-4,9-12H,5-8H2,1H3,(H,22,25).
What are the key properties of 3-chloro-N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]benzamide?
3-chloro-N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]benzamide has a molecular weight of 408.29 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]benzamide is sourced from PubChem (CID 50881515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).