2-chloro-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]quinoline-6-carboxamide

C24H27ClN4O — CID 55841102

IUPAC2-chloro-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]quinoline-6-carboxamide
SMILESCCN1CCN(Cc2ccc(CNC(=O)c3ccc4nc(Cl)ccc4c3)cc2)CC1
InChIInChI=1S/C24H27ClN4O/c1-2-28-11-13-29(14-12-28)17-19-5-3-18(4-6-19)16-26-24(30)21-7-9-22-20(15-21)8-10-23(25)27-22/h3-10,15H,2,11-14,16-17H2,1H3,(H,26,30)
InChIKeyZPLORNWEQOPGKM-UHFFFAOYSA-N
MW422.96 g/mol
LogP3.96
Rot. Bonds6

About 2-chloro-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]quinoline-6-carboxamide

2-chloro-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]quinoline-6-carboxamide (PubChem CID 55841102) has the molecular formula C24H27ClN4O and a molecular weight of 422.96 g/mol. Its IUPAC name is 2-chloro-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]quinoline-6-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]quinoline-6-carboxamide
PubChem CID55841102
Molecular FormulaC24H27ClN4O
Molecular Weight422.96 g/mol
Exact Mass422.19
IUPAC Name2-chloro-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]quinoline-6-carboxamide
SMILESCCN1CCN(Cc2ccc(CNC(=O)c3ccc4nc(Cl)ccc4c3)cc2)CC1
InChIInChI=1S/C24H27ClN4O/c1-2-28-11-13-29(14-12-28)17-19-5-3-18(4-6-19)16-26-24(30)21-7-9-22-20(15-21)8-10-23(25)27-22/h3-10,15H,2,11-14,16-17H2,1H3,(H,26,30)
InChIKeyZPLORNWEQOPGKM-UHFFFAOYSA-N
XLogP3.96
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;trihydrochloride
CID 119901627
2-chloro-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]quinoline-6-carboxamide
CID 55825308
2-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]quinoline-6-carboxamide
CID 55731125
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]naphthalene-2-carboxamide
CID 9049744
N-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-3-fluorobenzamide
CID 78900100
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 55729815
2-butyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide
CID 55841100
2-chloro-N-[3-(piperidin-1-ylmethyl)phenyl]quinoline-6-carboxamide
CID 55849634
N-[(4-benzylmorpholin-2-yl)methyl]-2-chloroquinoline-6-carboxamide
CID 55731163
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-chloropyridine-4-carboxamide
CID 60602338
4-(piperidin-1-ylmethyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24654968
6-chloro-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 55664568

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]quinoline-6-carboxamide?
The IUPAC name of 2-chloro-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]quinoline-6-carboxamide (CID 55841102) is 2-chloro-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]quinoline-6-carboxamide.
What is the SMILES notation for 2-chloro-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]quinoline-6-carboxamide?
The canonical SMILES for 2-chloro-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]quinoline-6-carboxamide is CCN1CCN(Cc2ccc(CNC(=O)c3ccc4nc(Cl)ccc4c3)cc2)CC1.
What is the InChIKey of 2-chloro-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]quinoline-6-carboxamide?
The InChIKey is ZPLORNWEQOPGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O/c1-2-28-11-13-29(14-12-28)17-19-5-3-18(4-6-19)16-26-24(30)21-7-9-22-20(15-21)8-10-23(25)27-22/h3-10,15H,2,11-14,16-17H2,1H3,(H,26,30).
What are the key properties of 2-chloro-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]quinoline-6-carboxamide?
2-chloro-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]quinoline-6-carboxamide has a molecular weight of 422.96 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]quinoline-6-carboxamide is sourced from PubChem (CID 55841102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).