6-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]cyclohexa-2,4-diene-1-carbonyl chloride

C24H27ClN2O — CID 142756082

IUPAC6-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]cyclohexa-2,4-diene-1-carbonyl chloride
SMILESCc1ccc(-c2cc(C3C=CC=CC3C(=O)Cl)nc(CC(C)C)c2CN)cc1
InChIInChI=1S/C24H27ClN2O/c1-15(2)12-22-21(14-26)20(17-10-8-16(3)9-11-17)13-23(27-22)18-6-4-5-7-19(18)24(25)28/h4-11,13,15,18-19H,12,14,26H2,1-3H3
InChIKeyVPYKAYZNSMPIKP-UHFFFAOYSA-N
MW394.95 g/mol
LogP5.31
Rot. Bonds6

About 6-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]cyclohexa-2,4-diene-1-carbonyl chloride

6-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]cyclohexa-2,4-diene-1-carbonyl chloride (PubChem CID 142756082) has the molecular formula C24H27ClN2O and a molecular weight of 394.95 g/mol. Its IUPAC name is 6-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]cyclohexa-2,4-diene-1-carbonyl chloride.

Molecular Properties

Compound Name6-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]cyclohexa-2,4-diene-1-carbonyl chloride
PubChem CID142756082
Molecular FormulaC24H27ClN2O
Molecular Weight394.95 g/mol
Exact Mass394.18
IUPAC Name6-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]cyclohexa-2,4-diene-1-carbonyl chloride
SMILESCc1ccc(-c2cc(C3C=CC=CC3C(=O)Cl)nc(CC(C)C)c2CN)cc1
InChIInChI=1S/C24H27ClN2O/c1-15(2)12-22-21(14-26)20(17-10-8-16(3)9-11-17)13-23(27-22)18-6-4-5-7-19(18)24(25)28/h4-11,13,15,18-19H,12,14,26H2,1-3H3
InChIKeyVPYKAYZNSMPIKP-UHFFFAOYSA-N
XLogP5.31
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.95
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]cyclohexa-2,4-diene-1-carbonyl chloride?
The IUPAC name of 6-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]cyclohexa-2,4-diene-1-carbonyl chloride (CID 142756082) is 6-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]cyclohexa-2,4-diene-1-carbonyl chloride.
What is the SMILES notation for 6-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]cyclohexa-2,4-diene-1-carbonyl chloride?
The canonical SMILES for 6-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]cyclohexa-2,4-diene-1-carbonyl chloride is Cc1ccc(-c2cc(C3C=CC=CC3C(=O)Cl)nc(CC(C)C)c2CN)cc1.
What is the InChIKey of 6-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]cyclohexa-2,4-diene-1-carbonyl chloride?
The InChIKey is VPYKAYZNSMPIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O/c1-15(2)12-22-21(14-26)20(17-10-8-16(3)9-11-17)13-23(27-22)18-6-4-5-7-19(18)24(25)28/h4-11,13,15,18-19H,12,14,26H2,1-3H3.
What are the key properties of 6-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]cyclohexa-2,4-diene-1-carbonyl chloride?
6-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]cyclohexa-2,4-diene-1-carbonyl chloride has a molecular weight of 394.95 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]cyclohexa-2,4-diene-1-carbonyl chloride is sourced from PubChem (CID 142756082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).