4-(3-chloroanilino)-1-(1,2-dihydroacenaphthylen-1-yl)piperidine-4-carbonitrile

C24H22ClN3 — CID 23298898

IUPAC4-(3-chloroanilino)-1-(1,2-dihydroacenaphthylen-1-yl)piperidine-4-carbonitrile
SMILESN#CC1(Nc2cccc(Cl)c2)CCN(C2Cc3cccc4cccc2c34)CC1
InChIInChI=1S/C24H22ClN3/c25-19-7-3-8-20(15-19)27-24(16-26)10-12-28(13-11-24)22-14-18-6-1-4-17-5-2-9-21(22)23(17)18/h1-9,15,22,27H,10-14H2
InChIKeyTZIGOACTZJTCGL-UHFFFAOYSA-N
MW387.91 g/mol
LogP5.56
Rot. Bonds3

About 4-(3-chloroanilino)-1-(1,2-dihydroacenaphthylen-1-yl)piperidine-4-carbonitrile

4-(3-chloroanilino)-1-(1,2-dihydroacenaphthylen-1-yl)piperidine-4-carbonitrile (PubChem CID 23298898) has the molecular formula C24H22ClN3 and a molecular weight of 387.91 g/mol. Its IUPAC name is 4-(3-chloroanilino)-1-(1,2-dihydroacenaphthylen-1-yl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-(3-chloroanilino)-1-(1,2-dihydroacenaphthylen-1-yl)piperidine-4-carbonitrile
PubChem CID23298898
Molecular FormulaC24H22ClN3
Molecular Weight387.91 g/mol
Exact Mass387.15
IUPAC Name4-(3-chloroanilino)-1-(1,2-dihydroacenaphthylen-1-yl)piperidine-4-carbonitrile
SMILESN#CC1(Nc2cccc(Cl)c2)CCN(C2Cc3cccc4cccc2c34)CC1
InChIInChI=1S/C24H22ClN3/c25-19-7-3-8-20(15-19)27-24(16-26)10-12-28(13-11-24)22-14-18-6-1-4-17-5-2-9-21(22)23(17)18/h1-9,15,22,27H,10-14H2
InChIKeyTZIGOACTZJTCGL-UHFFFAOYSA-N
XLogP5.56
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.91
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-chloroanilino)-1-methylpiperidine-4-carbonitrile
CID 54887111
1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile
CID 65088439
1-[3,5-bis(trifluoromethyl)benzoyl]-4-(3-chloroanilino)piperidine-4-carbonitrile
CID 18401634
1-cyclopropyl-3-(3-fluoroanilino)pyrrolidine-3-carbonitrile
CID 55139666
1-(3-chloroanilino)-4-propylcycloheptane-1-carbonitrile
CID 65088959
3-(3-chloroanilino)-5,5-dimethylthiane-3-carbonitrile
CID 79959016
2'-bromo-1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carbonitrile
CID 164582193
4-(3-methoxyanilino)-1-methylazepane-4-carbonitrile
CID 65075260
2-(3-chlorophenyl)-N-(4-cyano-1-methylpiperidin-4-yl)acetamide
CID 62505287
2'-bromo-1-(3-chloroanilino)-5'-methoxyspiro[cyclohexane-4,1'-indene]-1-carbonitrile
CID 164583581
4-(3-bromoanilino)-1-propylazepane-4-carbonitrile
CID 65075835
1-(3-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide
CID 82853504

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroanilino)-1-(1,2-dihydroacenaphthylen-1-yl)piperidine-4-carbonitrile?
The IUPAC name of 4-(3-chloroanilino)-1-(1,2-dihydroacenaphthylen-1-yl)piperidine-4-carbonitrile (CID 23298898) is 4-(3-chloroanilino)-1-(1,2-dihydroacenaphthylen-1-yl)piperidine-4-carbonitrile.
What is the SMILES notation for 4-(3-chloroanilino)-1-(1,2-dihydroacenaphthylen-1-yl)piperidine-4-carbonitrile?
The canonical SMILES for 4-(3-chloroanilino)-1-(1,2-dihydroacenaphthylen-1-yl)piperidine-4-carbonitrile is N#CC1(Nc2cccc(Cl)c2)CCN(C2Cc3cccc4cccc2c34)CC1.
What is the InChIKey of 4-(3-chloroanilino)-1-(1,2-dihydroacenaphthylen-1-yl)piperidine-4-carbonitrile?
The InChIKey is TZIGOACTZJTCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3/c25-19-7-3-8-20(15-19)27-24(16-26)10-12-28(13-11-24)22-14-18-6-1-4-17-5-2-9-21(22)23(17)18/h1-9,15,22,27H,10-14H2.
What are the key properties of 4-(3-chloroanilino)-1-(1,2-dihydroacenaphthylen-1-yl)piperidine-4-carbonitrile?
4-(3-chloroanilino)-1-(1,2-dihydroacenaphthylen-1-yl)piperidine-4-carbonitrile has a molecular weight of 387.91 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroanilino)-1-(1,2-dihydroacenaphthylen-1-yl)piperidine-4-carbonitrile is sourced from PubChem (CID 23298898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).