4-chloro-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide

C24H31ClN4O — CID 30577264

IUPAC4-chloro-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCN1CCN([C@H](CNC(=O)c2ccc(Cl)cc2)c2ccc3c(c2)CCCN3C)CC1
InChIInChI=1S/C24H31ClN4O/c1-27-12-14-29(15-13-27)23(17-26-24(30)18-5-8-21(25)9-6-18)20-7-10-22-19(16-20)4-3-11-28(22)2/h5-10,16,23H,3-4,11-15,17H2,1-2H3,(H,26,30)/t23-/m1/s1
InChIKeyZVLSBUAKGPYVFQ-HSZRJFAPSA-N
MW426.99 g/mol
LogP3.44
Rot. Bonds5

About 4-chloro-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide

4-chloro-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide (PubChem CID 30577264) has the molecular formula C24H31ClN4O and a molecular weight of 426.99 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
PubChem CID30577264
Molecular FormulaC24H31ClN4O
Molecular Weight426.99 g/mol
Exact Mass426.22
IUPAC Name4-chloro-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCN1CCN([C@H](CNC(=O)c2ccc(Cl)cc2)c2ccc3c(c2)CCCN3C)CC1
InChIInChI=1S/C24H31ClN4O/c1-27-12-14-29(15-13-27)23(17-26-24(30)18-5-8-21(25)9-6-18)20-7-10-22-19(16-20)4-3-11-28(22)2/h5-10,16,23H,3-4,11-15,17H2,1-2H3,(H,26,30)/t23-/m1/s1
InChIKeyZVLSBUAKGPYVFQ-HSZRJFAPSA-N
XLogP3.44
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.99
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 30577403
4-bromo-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 27369685
5-chloro-2-methoxy-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 30577313
N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 30575872
4-bromo-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 30575996
3-chloro-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]benzamide
CID 40948864
N'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(2-methylpropyl)oxamide
CID 30578000
N-ethyl-N'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30577985
3,5-dimethyl-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 16802048
N'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-propyloxamide
CID 30577631
N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 16802050
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-chlorobenzamide
CID 7285972

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The IUPAC name of 4-chloro-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide (CID 30577264) is 4-chloro-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide is CN1CCN([C@H](CNC(=O)c2ccc(Cl)cc2)c2ccc3c(c2)CCCN3C)CC1.
What is the InChIKey of 4-chloro-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The InChIKey is ZVLSBUAKGPYVFQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H31ClN4O/c1-27-12-14-29(15-13-27)23(17-26-24(30)18-5-8-21(25)9-6-18)20-7-10-22-19(16-20)4-3-11-28(22)2/h5-10,16,23H,3-4,11-15,17H2,1-2H3,(H,26,30)/t23-/m1/s1.
What are the key properties of 4-chloro-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
4-chloro-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide has a molecular weight of 426.99 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 30577264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).