6-chloro-1,4-dimethyl-2,3-dihydro-1H-indene;N-[1-[(Z)-[5-[2,6-difluoro-3-(methylamino)phenyl]-2-methylphenyl]methylideneamino]ethenyl]-1-methylpiperidin-4-amine;formaldehyde

C36H45ClF2N4O2 — CID 176973178

IUPAC6-chloro-1,4-dimethyl-2,3-dihydro-1H-indene;N-[1-[(Z)-[5-[2,6-difluoro-3-(methylamino)phenyl]-2-methylphenyl]methylideneamino]ethenyl]-1-methylpiperidin-4-amine;formaldehyde
SMILESC=C(/N=C\c1cc(-c2c(F)ccc(NC)c2F)ccc1C)NC1CCN(C)CC1.C=O.C=O.Cc1cc(Cl)cc2c1CCC2C
InChIInChI=1S/C23H28F2N4.C11H13Cl.2CH2O/c1-15-5-6-17(22-20(24)7-8-21(26-3)23(22)25)13-18(15)14-27-16(2)28-19-9-11-29(4)12-10-19;1-7-3-4-10-8(2)5-9(12)6-11(7)10;2*1-2/h5-8,13-14,19,26,28H,2,9-12H2,1,3-4H3;5-7H,3-4H2,1-2H3;2*1H2/b27-14-;;;
InChIKeyTVZUQDSCHHTPEM-OFQTYWDKSA-N
MW639.23 g/mol
LogP7.88
Rot. Bonds6

About 6-chloro-1,4-dimethyl-2,3-dihydro-1H-indene;N-[1-[(Z)-[5-[2,6-difluoro-3-(methylamino)phenyl]-2-methylphenyl]methylideneamino]ethenyl]-1-methylpiperidin-4-amine;formaldehyde

6-chloro-1,4-dimethyl-2,3-dihydro-1H-indene;N-[1-[(Z)-[5-[2,6-difluoro-3-(methylamino)phenyl]-2-methylphenyl]methylideneamino]ethenyl]-1-methylpiperidin-4-amine;formaldehyde (PubChem CID 176973178) has the molecular formula C36H45ClF2N4O2 and a molecular weight of 639.23 g/mol. Its IUPAC name is 6-chloro-1,4-dimethyl-2,3-dihydro-1H-indene;N-[1-[(Z)-[5-[2,6-difluoro-3-(methylamino)phenyl]-2-methylphenyl]methylideneamino]ethenyl]-1-methylpiperidin-4-amine;formaldehyde.

Molecular Properties

Compound Name6-chloro-1,4-dimethyl-2,3-dihydro-1H-indene;N-[1-[(Z)-[5-[2,6-difluoro-3-(methylamino)phenyl]-2-methylphenyl]methylideneamino]ethenyl]-1-methylpiperidin-4-amine;formaldehyde
PubChem CID176973178
Molecular FormulaC36H45ClF2N4O2
Molecular Weight639.23 g/mol
Exact Mass638.32
IUPAC Name6-chloro-1,4-dimethyl-2,3-dihydro-1H-indene;N-[1-[(Z)-[5-[2,6-difluoro-3-(methylamino)phenyl]-2-methylphenyl]methylideneamino]ethenyl]-1-methylpiperidin-4-amine;formaldehyde
SMILESC=C(/N=C\c1cc(-c2c(F)ccc(NC)c2F)ccc1C)NC1CCN(C)CC1.C=O.C=O.Cc1cc(Cl)cc2c1CCC2C
InChIInChI=1S/C23H28F2N4.C11H13Cl.2CH2O/c1-15-5-6-17(22-20(24)7-8-21(26-3)23(22)25)13-18(15)14-27-16(2)28-19-9-11-29(4)12-10-19;1-7-3-4-10-8(2)5-9(12)6-11(7)10;2*1-2/h5-8,13-14,19,26,28H,2,9-12H2,1,3-4H3;5-7H,3-4H2,1-2H3;2*1H2/b27-14-;;;
InChIKeyTVZUQDSCHHTPEM-OFQTYWDKSA-N
XLogP7.88
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.23
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-chloro-1,4-dimethyl-2,3-dihydro-1H-indene;N-[1-[(Z)-[5-[2,6-difluoro-3-(methylamino)phenyl]-2-methylphenyl]methylideneamino]ethenyl]-1-methylpiperidin-4-amine;formaldehyde with MolForge

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Related Compounds

N-[1-[(Z)-[5-[2,6-difluoro-3-(methylamino)phenyl]-2-methylphenyl]methylideneamino]-2-methylprop-1-enyl]-1-ethylpiperidin-4-amine
CID 176973224
carbon dioxide;6-chloro-4-methyl-2,3-dihydroindene-1,1-diol;6-[2,6-difluoro-3-(methylamino)phenyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]quinazolin-2-amine
CID 176973170
1-(1-methylpiperidin-4-yl)-3-(2,3,4-trifluorophenyl)urea
CID 47133044
5-chloro-2-iodo-N-(1-methylpiperidin-4-yl)benzamide
CID 47219742
6-chloro-4-methyl-2,3-dihydro-1H-inden-1-ol;ethane
CID 176973341
5-chloro-N-cyclopropyl-2-(methylamino)benzamide
CID 62171127
1-(4-fluoro-3-methylphenyl)-3-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea
CID 99581606
4-amino-3-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 43373277
1-(3,4-dimethylphenyl)-3-(1-methylpiperidin-4-yl)urea
CID 17279067
3-methyl-4-(methylamino)-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 114516650
(1S)-6-chloro-N-[4-fluoro-3-[2-[[1-(2-methoxyethyl)piperidin-4-yl]amino]quinazolin-6-yl]-2-prop-1-en-2-ylphenyl]-1-hydroxy-2,3-dihydro-1H-indene-4-sulfonamide
CID 176973143
ethane;N-(1-methylpiperidin-4-yl)benzamide
CID 142009687

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1,4-dimethyl-2,3-dihydro-1H-indene;N-[1-[(Z)-[5-[2,6-difluoro-3-(methylamino)phenyl]-2-methylphenyl]methylideneamino]ethenyl]-1-methylpiperidin-4-amine;formaldehyde?
The IUPAC name of 6-chloro-1,4-dimethyl-2,3-dihydro-1H-indene;N-[1-[(Z)-[5-[2,6-difluoro-3-(methylamino)phenyl]-2-methylphenyl]methylideneamino]ethenyl]-1-methylpiperidin-4-amine;formaldehyde (CID 176973178) is 6-chloro-1,4-dimethyl-2,3-dihydro-1H-indene;N-[1-[(Z)-[5-[2,6-difluoro-3-(methylamino)phenyl]-2-methylphenyl]methylideneamino]ethenyl]-1-methylpiperidin-4-amine;formaldehyde.
What is the SMILES notation for 6-chloro-1,4-dimethyl-2,3-dihydro-1H-indene;N-[1-[(Z)-[5-[2,6-difluoro-3-(methylamino)phenyl]-2-methylphenyl]methylideneamino]ethenyl]-1-methylpiperidin-4-amine;formaldehyde?
The canonical SMILES for 6-chloro-1,4-dimethyl-2,3-dihydro-1H-indene;N-[1-[(Z)-[5-[2,6-difluoro-3-(methylamino)phenyl]-2-methylphenyl]methylideneamino]ethenyl]-1-methylpiperidin-4-amine;formaldehyde is C=C(/N=C\c1cc(-c2c(F)ccc(NC)c2F)ccc1C)NC1CCN(C)CC1.C=O.C=O.Cc1cc(Cl)cc2c1CCC2C.
What is the InChIKey of 6-chloro-1,4-dimethyl-2,3-dihydro-1H-indene;N-[1-[(Z)-[5-[2,6-difluoro-3-(methylamino)phenyl]-2-methylphenyl]methylideneamino]ethenyl]-1-methylpiperidin-4-amine;formaldehyde?
The InChIKey is TVZUQDSCHHTPEM-OFQTYWDKSA-N. The full InChI is InChI=1S/C23H28F2N4.C11H13Cl.2CH2O/c1-15-5-6-17(22-20(24)7-8-21(26-3)23(22)25)13-18(15)14-27-16(2)28-19-9-11-29(4)12-10-19;1-7-3-4-10-8(2)5-9(12)6-11(7)10;2*1-2/h5-8,13-14,19,26,28H,2,9-12H2,1,3-4H3;5-7H,3-4H2,1-2H3;2*1H2/b27-14-;;;.
What are the key properties of 6-chloro-1,4-dimethyl-2,3-dihydro-1H-indene;N-[1-[(Z)-[5-[2,6-difluoro-3-(methylamino)phenyl]-2-methylphenyl]methylideneamino]ethenyl]-1-methylpiperidin-4-amine;formaldehyde?
6-chloro-1,4-dimethyl-2,3-dihydro-1H-indene;N-[1-[(Z)-[5-[2,6-difluoro-3-(methylamino)phenyl]-2-methylphenyl]methylideneamino]ethenyl]-1-methylpiperidin-4-amine;formaldehyde has a molecular weight of 639.23 g/mol, XLogP of 7.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,4-dimethyl-2,3-dihydro-1H-indene;N-[1-[(Z)-[5-[2,6-difluoro-3-(methylamino)phenyl]-2-methylphenyl]methylideneamino]ethenyl]-1-methylpiperidin-4-amine;formaldehyde is sourced from PubChem (CID 176973178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).