2-[3-[5-chloro-3-[ethyl(piperidin-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

C25H33ClN2O2 — CID 149442263

IUPAC2-[3-[5-chloro-3-[ethyl(piperidin-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCCN(c1cc(Cl)cc(C(=O)CCC2=C(C)C=C(C)CC2=O)c1C)C1CCNCC1
InChIInChI=1S/C25H33ClN2O2/c1-5-28(20-8-10-27-11-9-20)23-15-19(26)14-22(18(23)4)24(29)7-6-21-17(3)12-16(2)13-25(21)30/h12,14-15,20,27H,5-11,13H2,1-4H3
InChIKeyYVZGLQQMGIVZOG-UHFFFAOYSA-N
MW429.00 g/mol
LogP5.43
Rot. Bonds7

About 2-[3-[5-chloro-3-[ethyl(piperidin-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

2-[3-[5-chloro-3-[ethyl(piperidin-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 149442263) has the molecular formula C25H33ClN2O2 and a molecular weight of 429.00 g/mol. Its IUPAC name is 2-[3-[5-chloro-3-[ethyl(piperidin-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-[3-[5-chloro-3-[ethyl(piperidin-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
PubChem CID149442263
Molecular FormulaC25H33ClN2O2
Molecular Weight429.00 g/mol
Exact Mass428.22
IUPAC Name2-[3-[5-chloro-3-[ethyl(piperidin-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCCN(c1cc(Cl)cc(C(=O)CCC2=C(C)C=C(C)CC2=O)c1C)C1CCNCC1
InChIInChI=1S/C25H33ClN2O2/c1-5-28(20-8-10-27-11-9-20)23-15-19(26)14-22(18(23)4)24(29)7-6-21-17(3)12-16(2)13-25(21)30/h12,14-15,20,27H,5-11,13H2,1-4H3
InChIKeyYVZGLQQMGIVZOG-UHFFFAOYSA-N
XLogP5.43
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 ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-chloro-3-[ethyl(piperidin-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2-[3-[5-chloro-3-[ethyl(piperidin-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (CID 149442263) is 2-[3-[5-chloro-3-[ethyl(piperidin-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-[3-[5-chloro-3-[ethyl(piperidin-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-[3-[5-chloro-3-[ethyl(piperidin-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is CCN(c1cc(Cl)cc(C(=O)CCC2=C(C)C=C(C)CC2=O)c1C)C1CCNCC1.
What is the InChIKey of 2-[3-[5-chloro-3-[ethyl(piperidin-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is YVZGLQQMGIVZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O2/c1-5-28(20-8-10-27-11-9-20)23-15-19(26)14-22(18(23)4)24(29)7-6-21-17(3)12-16(2)13-25(21)30/h12,14-15,20,27H,5-11,13H2,1-4H3.
What are the key properties of 2-[3-[5-chloro-3-[ethyl(piperidin-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
2-[3-[5-chloro-3-[ethyl(piperidin-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 429.00 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-chloro-3-[ethyl(piperidin-4-yl)amino]-2-methylphenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 149442263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).