[4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone;formaldehyde

C28H37BrN4O2 — CID 123529042

About [4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone;formaldehyde

[4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone;formaldehyde (PubChem CID 123529042) has the molecular formula C28H37BrN4O2 and a molecular weight of 541.53 g/mol. Its IUPAC name is [4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone;formaldehyde.

Molecular Properties

• Compound Name: [4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone;formaldehyde
• PubChem CID: 123529042
• Molecular Formula: C28H37BrN4O2
• Molecular Weight: 541.53 g/mol
• Exact Mass: 540.21
• IUPAC Name: [4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone;formaldehyde
• SMILES: C/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)ccnc3C)CC2)CC1.C=O
• InChI: InChI=1S/C27H35BrN4O.CH2O/c1-19-9-14-30-20(2)24(19)26(33)31-17-12-27(3,13-18-31)32-15-10-22(11-16-32)25(29-4)21-5-7-23(28)8-6-21;1-2/h5-9,14,22H,10-13,15-18H2,1-4H3;1H2/b29-25+
• InChIKey: CCSHPKYEPCFGPS-DPWCPDSHSA-N
• XLogP: 5.10
• TPSA: 65.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.53
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone;formaldehyde?

The IUPAC name of [4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone;formaldehyde (CID 123529042) is [4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone;formaldehyde.

What is the SMILES notation for [4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone;formaldehyde?

The canonical SMILES for [4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone;formaldehyde is C/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)ccnc3C)CC2)CC1.C=O.

What is the InChIKey of [4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone;formaldehyde?

The InChIKey is CCSHPKYEPCFGPS-DPWCPDSHSA-N. The full InChI is InChI=1S/C27H35BrN4O.CH2O/c1-19-9-14-30-20(2)24(19)26(33)31-17-12-27(3,13-18-31)32-15-10-22(11-16-32)25(29-4)21-5-7-23(28)8-6-21;1-2/h5-9,14,22H,10-13,15-18H2,1-4H3;1H2/b29-25+;.

What are the key properties of [4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone;formaldehyde?

[4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone;formaldehyde has a molecular weight of 541.53 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-3-pyridinyl)methanone;formaldehyde is sourced from PubChem (CID 123529042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).