2,4-dichloro-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide

C21H24Cl2N2O — CID 99994549

IUPAC2,4-dichloro-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
SMILESC[C@@H]1CCCN(c2ccc([C@H](C)NC(=O)c3ccc(Cl)cc3Cl)cc2)C1
InChIInChI=1S/C21H24Cl2N2O/c1-14-4-3-11-25(13-14)18-8-5-16(6-9-18)15(2)24-21(26)19-10-7-17(22)12-20(19)23/h5-10,12,14-15H,3-4,11,13H2,1-2H3,(H,24,26)/t14-,15+/m1/s1
InChIKeyWSWZPWKRAFBTPC-CABCVRRESA-N
MW391.34 g/mol
LogP5.72
Rot. Bonds4

About 2,4-dichloro-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide

2,4-dichloro-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide (PubChem CID 99994549) has the molecular formula C21H24Cl2N2O and a molecular weight of 391.34 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
PubChem CID99994549
Molecular FormulaC21H24Cl2N2O
Molecular Weight391.34 g/mol
Exact Mass390.13
IUPAC Name2,4-dichloro-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
SMILESC[C@@H]1CCCN(c2ccc([C@H](C)NC(=O)c3ccc(Cl)cc3Cl)cc2)C1
InChIInChI=1S/C21H24Cl2N2O/c1-14-4-3-11-25(13-14)18-8-5-16(6-9-18)15(2)24-21(26)19-10-7-17(22)12-20(19)23/h5-10,12,14-15H,3-4,11,13H2,1-2H3,(H,24,26)/t14-,15+/m1/s1
InChIKeyWSWZPWKRAFBTPC-CABCVRRESA-N
XLogP5.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.34
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 132659437
4-chloro-2-fluoro-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 133219418
4-chloro-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125042505
2-(2,4-dichlorophenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125042477
2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 98771920
(E)-3-(4-chlorophenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
CID 132657685
2,4-dichloro-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559113
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893386
3,5-dimethoxy-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 132657563
2-chloro-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 99994165
2-chloro-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 110244400
4-(4-chlorophenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide
CID 125042875

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide (CID 99994549) is 2,4-dichloro-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide is C[C@@H]1CCCN(c2ccc([C@H](C)NC(=O)c3ccc(Cl)cc3Cl)cc2)C1.
What is the InChIKey of 2,4-dichloro-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide?
The InChIKey is WSWZPWKRAFBTPC-CABCVRRESA-N. The full InChI is InChI=1S/C21H24Cl2N2O/c1-14-4-3-11-25(13-14)18-8-5-16(6-9-18)15(2)24-21(26)19-10-7-17(22)12-20(19)23/h5-10,12,14-15H,3-4,11,13H2,1-2H3,(H,24,26)/t14-,15+/m1/s1.
What are the key properties of 2,4-dichloro-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide?
2,4-dichloro-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide has a molecular weight of 391.34 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide is sourced from PubChem (CID 99994549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).