6-[3-[5-chloro-2-methyl-3-[methyl(piperidin-4-ylmethyl)amino]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

C25H33ClN2O2 — CID 146899884

IUPAC6-[3-[5-chloro-2-methyl-3-[methyl(piperidin-4-ylmethyl)amino]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCC1=CC(=O)C(CCC(=O)c2cc(Cl)cc(N(C)CC3CCNCC3)c2C)C(C)=C1
InChIInChI=1S/C25H33ClN2O2/c1-16-11-17(2)21(25(30)12-16)5-6-24(29)22-13-20(26)14-23(18(22)3)28(4)15-19-7-9-27-10-8-19/h11-14,19,21,27H,5-10,15H2,1-4H3
InChIKeyDUZADETWJSKBDW-UHFFFAOYSA-N
MW429.00 g/mol
LogP5.14
Rot. Bonds7

About 6-[3-[5-chloro-2-methyl-3-[methyl(piperidin-4-ylmethyl)amino]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

6-[3-[5-chloro-2-methyl-3-[methyl(piperidin-4-ylmethyl)amino]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 146899884) has the molecular formula C25H33ClN2O2 and a molecular weight of 429.00 g/mol. Its IUPAC name is 6-[3-[5-chloro-2-methyl-3-[methyl(piperidin-4-ylmethyl)amino]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-[3-[5-chloro-2-methyl-3-[methyl(piperidin-4-ylmethyl)amino]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
PubChem CID146899884
Molecular FormulaC25H33ClN2O2
Molecular Weight429.00 g/mol
Exact Mass428.22
IUPAC Name6-[3-[5-chloro-2-methyl-3-[methyl(piperidin-4-ylmethyl)amino]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCC1=CC(=O)C(CCC(=O)c2cc(Cl)cc(N(C)CC3CCNCC3)c2C)C(C)=C1
InChIInChI=1S/C25H33ClN2O2/c1-16-11-17(2)21(25(30)12-16)5-6-24(29)22-13-20(26)14-23(18(22)3)28(4)15-19-7-9-27-10-8-19/h11-14,19,21,27H,5-10,15H2,1-4H3
InChIKeyDUZADETWJSKBDW-UHFFFAOYSA-N
XLogP5.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.00
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[5-chloro-2-methyl-3-[methyl(piperidin-4-ylmethyl)amino]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 6-[3-[5-chloro-2-methyl-3-[methyl(piperidin-4-ylmethyl)amino]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (CID 146899884) is 6-[3-[5-chloro-2-methyl-3-[methyl(piperidin-4-ylmethyl)amino]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-[3-[5-chloro-2-methyl-3-[methyl(piperidin-4-ylmethyl)amino]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-[3-[5-chloro-2-methyl-3-[methyl(piperidin-4-ylmethyl)amino]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is CC1=CC(=O)C(CCC(=O)c2cc(Cl)cc(N(C)CC3CCNCC3)c2C)C(C)=C1.
What is the InChIKey of 6-[3-[5-chloro-2-methyl-3-[methyl(piperidin-4-ylmethyl)amino]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is DUZADETWJSKBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O2/c1-16-11-17(2)21(25(30)12-16)5-6-24(29)22-13-20(26)14-23(18(22)3)28(4)15-19-7-9-27-10-8-19/h11-14,19,21,27H,5-10,15H2,1-4H3.
What are the key properties of 6-[3-[5-chloro-2-methyl-3-[methyl(piperidin-4-ylmethyl)amino]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
6-[3-[5-chloro-2-methyl-3-[methyl(piperidin-4-ylmethyl)amino]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 429.00 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[5-chloro-2-methyl-3-[methyl(piperidin-4-ylmethyl)amino]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 146899884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).