[4-[4-(4-bromobenzenecarboximidoyl)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone

C27H34BrN3O — CID 163669016

IUPAC[4-[4-(4-bromobenzenecarboximidoyl)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
SMILES[H]/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1
InChIInChI=1S/C27H34BrN3O/c1-19-5-4-6-20(2)24(19)26(32)30-17-13-27(3,14-18-30)31-15-11-22(12-16-31)25(29)21-7-9-23(28)10-8-21/h4-10,22,29H,11-18H2,1-3H3/b29-25+
InChIKeyJAXGHURMLULIPC-XLVZBRSZSA-N
MW496.49 g/mol
LogP5.84
Rot. Bonds4

About [4-[4-(4-bromobenzenecarboximidoyl)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone

[4-[4-(4-bromobenzenecarboximidoyl)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone (PubChem CID 163669016) has the molecular formula C27H34BrN3O and a molecular weight of 496.49 g/mol. Its IUPAC name is [4-[4-(4-bromobenzenecarboximidoyl)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-(4-bromobenzenecarboximidoyl)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
PubChem CID163669016
Molecular FormulaC27H34BrN3O
Molecular Weight496.49 g/mol
Exact Mass495.19
IUPAC Name[4-[4-(4-bromobenzenecarboximidoyl)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
SMILES[H]/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1
InChIInChI=1S/C27H34BrN3O/c1-19-5-4-6-20(2)24(19)26(32)30-17-13-27(3,14-18-30)31-15-11-22(12-16-31)25(29)21-7-9-23(28)10-8-21/h4-10,22,29H,11-18H2,1-3H3/b29-25+
InChIKeyJAXGHURMLULIPC-XLVZBRSZSA-N
XLogP5.84
TPSA47.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
CID 511298
[4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone
CID 11548002
[4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone;formaldehyde
CID 123529042
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethyl-4-pyridin-4-ylphenyl)methanone
CID 5482302
[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dichloro-4-pyridinyl)methanone
CID 6532434
[4-[[4-[(2S)-2-(4-bromophenyl)-2-phenylethyl]cyclohexyl]methyl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
CID 142175491
(2,6-dimethylphenyl)-[4-methyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]piperidin-1-yl]methanone;methane
CID 159370628
tert-butyl 4-[4-[(Z)-C-(4-bromophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 11059893
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-[4-(3,5-dimethyl-4-pyridinyl)phenyl]methanone
CID 10282546
[4-[(3S)-4-benzhydryl-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
CID 10163740
[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinolin-8-ylmethanone
CID 86596266
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-quinoxalin-2-ylmethanone
CID 11319025

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-bromobenzenecarboximidoyl)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
The IUPAC name of [4-[4-(4-bromobenzenecarboximidoyl)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone (CID 163669016) is [4-[4-(4-bromobenzenecarboximidoyl)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone.
What is the SMILES notation for [4-[4-(4-bromobenzenecarboximidoyl)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
The canonical SMILES for [4-[4-(4-bromobenzenecarboximidoyl)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone is [H]/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1.
What is the InChIKey of [4-[4-(4-bromobenzenecarboximidoyl)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
The InChIKey is JAXGHURMLULIPC-XLVZBRSZSA-N. The full InChI is InChI=1S/C27H34BrN3O/c1-19-5-4-6-20(2)24(19)26(32)30-17-13-27(3,14-18-30)31-15-11-22(12-16-31)25(29)21-7-9-23(28)10-8-21/h4-10,22,29H,11-18H2,1-3H3/b29-25+.
What are the key properties of [4-[4-(4-bromobenzenecarboximidoyl)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
[4-[4-(4-bromobenzenecarboximidoyl)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone has a molecular weight of 496.49 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-bromobenzenecarboximidoyl)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone is sourced from PubChem (CID 163669016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).