5-[(2,2-dichloroacetyl)amino]-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide

C23H27Cl2N3O2 — CID 4299183

IUPAC5-[(2,2-dichloroacetyl)amino]-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide
SMILESCC1CCN(c2ccc(NC(=O)C(Cl)Cl)cc2C(=O)NC(C)c2ccccc2)CC1
InChIInChI=1S/C23H27Cl2N3O2/c1-15-10-12-28(13-11-15)20-9-8-18(27-23(30)21(24)25)14-19(20)22(29)26-16(2)17-6-4-3-5-7-17/h3-9,14-16,21H,10-13H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyOVNSRUFKPDJIAF-UHFFFAOYSA-N
MW448.39 g/mol
LogP5.16
Rot. Bonds6

About 5-[(2,2-dichloroacetyl)amino]-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide

5-[(2,2-dichloroacetyl)amino]-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide (PubChem CID 4299183) has the molecular formula C23H27Cl2N3O2 and a molecular weight of 448.39 g/mol. Its IUPAC name is 5-[(2,2-dichloroacetyl)amino]-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound Name5-[(2,2-dichloroacetyl)amino]-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide
PubChem CID4299183
Molecular FormulaC23H27Cl2N3O2
Molecular Weight448.39 g/mol
Exact Mass447.15
IUPAC Name5-[(2,2-dichloroacetyl)amino]-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide
SMILESCC1CCN(c2ccc(NC(=O)C(Cl)Cl)cc2C(=O)NC(C)c2ccccc2)CC1
InChIInChI=1S/C23H27Cl2N3O2/c1-15-10-12-28(13-11-15)20-9-8-18(27-23(30)21(24)25)14-19(20)22(29)26-16(2)17-6-4-3-5-7-17/h3-9,14-16,21H,10-13H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyOVNSRUFKPDJIAF-UHFFFAOYSA-N
XLogP5.16
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.39
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]benzamide
CID 1063492
5-[(2-chloro-2-phenylacetyl)amino]-2-(4-methylpiperidin-1-yl)-N-propan-2-ylbenzamide
CID 5158041
5-[(4-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide
CID 4691475
5-[(2-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide
CID 5166911
5-(cyclohexanecarbonylamino)-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide
CID 3689209
2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]-5-[(2-phenylsulfanylacetyl)amino]benzamide
CID 92907888
5-[(2,3-dichlorophenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide
CID 3395530
2-(4-methylpiperidin-1-yl)-5-(pentanoylamino)-N-[(1S)-1-phenylethyl]benzamide
CID 7301589
2,6-dimethoxy-N-[4-(4-methylpiperidin-1-yl)-3-(1-phenylethylcarbamoyl)phenyl]benzamide
CID 3884953
N-[4-(4-methylpiperidin-1-yl)-3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]naphthalene-1-carboxamide
CID 93098297
5-[[(2S)-2-chloropropanoyl]amino]-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide
CID 1066160
5-[(2,2-dichloroacetyl)amino]-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide
CID 1063125

Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-dichloroacetyl)amino]-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide?
The IUPAC name of 5-[(2,2-dichloroacetyl)amino]-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide (CID 4299183) is 5-[(2,2-dichloroacetyl)amino]-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide.
What is the SMILES notation for 5-[(2,2-dichloroacetyl)amino]-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide?
The canonical SMILES for 5-[(2,2-dichloroacetyl)amino]-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide is CC1CCN(c2ccc(NC(=O)C(Cl)Cl)cc2C(=O)NC(C)c2ccccc2)CC1.
What is the InChIKey of 5-[(2,2-dichloroacetyl)amino]-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide?
The InChIKey is OVNSRUFKPDJIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O2/c1-15-10-12-28(13-11-15)20-9-8-18(27-23(30)21(24)25)14-19(20)22(29)26-16(2)17-6-4-3-5-7-17/h3-9,14-16,21H,10-13H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of 5-[(2,2-dichloroacetyl)amino]-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide?
5-[(2,2-dichloroacetyl)amino]-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide has a molecular weight of 448.39 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-dichloroacetyl)amino]-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 4299183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).