[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone

C34H41N3O2 — CID 122632683

IUPAC[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone
SMILESCC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)N3CCC(C(C)C)CC3)c-2cc1C
InChIInChI=1S/C34H41N3O2/c1-7-35-29-19-31-27(17-22(29)5)33(28-18-23(6)30(36-8-2)20-32(28)39-31)25-11-9-10-12-26(25)34(38)37-15-13-24(14-16-37)21(3)4/h9-12,17-21,24,35H,7-8,13-16H2,1-6H3/b36-30+
InChIKeyBZUWOALRJOUTNV-FMIFUCRQSA-N
MW523.72 g/mol
LogP7.68
Rot. Bonds6

About [2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone

[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone (PubChem CID 122632683) has the molecular formula C34H41N3O2 and a molecular weight of 523.72 g/mol. Its IUPAC name is [2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone
PubChem CID122632683
Molecular FormulaC34H41N3O2
Molecular Weight523.72 g/mol
Exact Mass523.32
IUPAC Name[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone
SMILESCC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)N3CCC(C(C)C)CC3)c-2cc1C
InChIInChI=1S/C34H41N3O2/c1-7-35-29-19-31-27(17-22(29)5)33(28-18-23(6)30(36-8-2)20-32(28)39-31)25-11-9-10-12-26(25)34(38)37-15-13-24(14-16-37)21(3)4/h9-12,17-21,24,35H,7-8,13-16H2,1-6H3/b36-30+
InChIKeyBZUWOALRJOUTNV-FMIFUCRQSA-N
XLogP7.68
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone?
The IUPAC name of [2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone (CID 122632683) is [2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone?
The canonical SMILES for [2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone is CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)N3CCC(C(C)C)CC3)c-2cc1C.
What is the InChIKey of [2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone?
The InChIKey is BZUWOALRJOUTNV-FMIFUCRQSA-N. The full InChI is InChI=1S/C34H41N3O2/c1-7-35-29-19-31-27(17-22(29)5)33(28-18-23(6)30(36-8-2)20-32(28)39-31)25-11-9-10-12-26(25)34(38)37-15-13-24(14-16-37)21(3)4/h9-12,17-21,24,35H,7-8,13-16H2,1-6H3/b36-30+.
What are the key properties of [2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone?
[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone has a molecular weight of 523.72 g/mol, XLogP of 7.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 122632683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).