4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-1-methylpiperidine-4-carbonitrile

C20H27BrN4 — CID 59072276

IUPAC4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-1-methylpiperidine-4-carbonitrile
SMILESC/N=C(\c1ccc(Br)cc1)C1CCN(C2(C#N)CCN(C)CC2)CC1
InChIInChI=1S/C20H27BrN4/c1-23-19(16-3-5-18(21)6-4-16)17-7-11-25(12-8-17)20(15-22)9-13-24(2)14-10-20/h3-6,17H,7-14H2,1-2H3/b23-19+
InChIKeyYHWJOBIEXWZVSK-FCDQGJHFSA-N
MW403.37 g/mol
LogP3.57
Rot. Bonds3

About 4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-1-methylpiperidine-4-carbonitrile

4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-1-methylpiperidine-4-carbonitrile (PubChem CID 59072276) has the molecular formula C20H27BrN4 and a molecular weight of 403.37 g/mol. Its IUPAC name is 4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-1-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-1-methylpiperidine-4-carbonitrile
PubChem CID59072276
Molecular FormulaC20H27BrN4
Molecular Weight403.37 g/mol
Exact Mass402.14
IUPAC Name4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-1-methylpiperidine-4-carbonitrile
SMILESC/N=C(\c1ccc(Br)cc1)C1CCN(C2(C#N)CCN(C)CC2)CC1
InChIInChI=1S/C20H27BrN4/c1-23-19(16-3-5-18(21)6-4-16)17-7-11-25(12-8-17)20(15-22)9-13-24(2)14-10-20/h3-6,17H,7-14H2,1-2H3/b23-19+
InChIKeyYHWJOBIEXWZVSK-FCDQGJHFSA-N
XLogP3.57
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-Bromophenyl)methyl]-1-(1-methylpiperidin-4-yl)piperidine
CID 20689417
(NZ)-N-[(4-bromophenyl)-(1-methylpiperidin-4-yl)methylidene]hydroxylamine
CID 58041857
1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]-N-methylethanimine
CID 59105340
(Z)-1-(4-bromophenyl)-1-[1-(1,4-dimethylpiperidin-4-yl)piperidin-4-yl]-N-ethoxymethanimine
CID 60123012
(4-Bromophenyl)-(1-methylpiperidin-4-yl)methanimine
CID 91473327
1-(4-bromophenyl)-1-[1-(1,4-dimethylpiperidin-4-yl)piperidin-4-yl]-N-ethylmethanimine
CID 146369922
3-(4-Bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-diene
CID 175717526
(Z)-1-(4-bromophenyl)-N-[(E)-[1-(4-bromophenyl)-3-piperidin-1-ylpropylidene]amino]-3-piperidin-1-ylpropan-1-imine
CID 86289009
4-[4-[1-(4-Bromophenyl)ethenyl]piperidin-1-yl]-1,4-dimethylpiperidine
CID 142026010

Frequently Asked Questions

What is the IUPAC name of 4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-1-methylpiperidine-4-carbonitrile?
The IUPAC name of 4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-1-methylpiperidine-4-carbonitrile (CID 59072276) is 4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-1-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-1-methylpiperidine-4-carbonitrile?
The canonical SMILES for 4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-1-methylpiperidine-4-carbonitrile is C/N=C(\c1ccc(Br)cc1)C1CCN(C2(C#N)CCN(C)CC2)CC1.
What is the InChIKey of 4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-1-methylpiperidine-4-carbonitrile?
The InChIKey is YHWJOBIEXWZVSK-FCDQGJHFSA-N. The full InChI is InChI=1S/C20H27BrN4/c1-23-19(16-3-5-18(21)6-4-16)17-7-11-25(12-8-17)20(15-22)9-13-24(2)14-10-20/h3-6,17H,7-14H2,1-2H3/b23-19+.
What are the key properties of 4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-1-methylpiperidine-4-carbonitrile?
4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-1-methylpiperidine-4-carbonitrile has a molecular weight of 403.37 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-1-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 59072276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).