N-[(4-chlorophenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine

C28H29ClN4O — CID 25003426

IUPACN-[(4-chlorophenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine
SMILESCOc1ccc2nccc(NC(c3ccc(Cl)cc3)c3ccc(CN4CCNCC4)cc3)c2c1
InChIInChI=1S/C28H29ClN4O/c1-34-24-10-11-26-25(18-24)27(12-13-31-26)32-28(22-6-8-23(29)9-7-22)21-4-2-20(3-5-21)19-33-16-14-30-15-17-33/h2-13,18,28,30H,14-17,19H2,1H3,(H,31,32)
InChIKeyDSUUUZZSLONMHI-UHFFFAOYSA-N
MW473.02 g/mol
LogP5.50
Rot. Bonds7

About N-[(4-chlorophenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine

N-[(4-chlorophenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine (PubChem CID 25003426) has the molecular formula C28H29ClN4O and a molecular weight of 473.02 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine
PubChem CID25003426
Molecular FormulaC28H29ClN4O
Molecular Weight473.02 g/mol
Exact Mass472.20
IUPAC NameN-[(4-chlorophenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine
SMILESCOc1ccc2nccc(NC(c3ccc(Cl)cc3)c3ccc(CN4CCNCC4)cc3)c2c1
InChIInChI=1S/C28H29ClN4O/c1-34-24-10-11-26-25(18-24)27(12-13-31-26)32-28(22-6-8-23(29)9-7-22)21-4-2-20(3-5-21)19-33-16-14-30-15-17-33/h2-13,18,28,30H,14-17,19H2,1H3,(H,31,32)
InChIKeyDSUUUZZSLONMHI-UHFFFAOYSA-N
XLogP5.50
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.02
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(+-)-Quinacrine
CID 237
Quinacrine Dihydrochloride
CID 6239
6-Chloro-2-methoxy-9-acridinamine
CID 19080
Acridine mustard
CID 8971
Quinacrine dihydrochloride dihydrate
CID 2725002
(R)-quinacrine
CID 446536
7-chloro-N-(4-ethoxyphenyl)-4-quinolinamine
CID 711950
N1,N1-Bis(2-chloroethyl)-N4-(6-chloro-2-methoxy-9-acridinyl)-1,4-pentanediamine
CID 20194
N1-(2-Chloroethyl)-N3-(6-chloro-2-methoxy-9-acridinyl)-1,3-propanediamine
CID 28241
Icr 191
CID 54606642
N,N'-Bis(6-chloro-2-methoxy-9-acridinyl)-1,4-piperazinedipropanamine
CID 9831373
Quinacrine mustard dihydrochloride
CID 20193

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine?
The IUPAC name of N-[(4-chlorophenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine (CID 25003426) is N-[(4-chlorophenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine.
What is the SMILES notation for N-[(4-chlorophenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine?
The canonical SMILES for N-[(4-chlorophenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine is COc1ccc2nccc(NC(c3ccc(Cl)cc3)c3ccc(CN4CCNCC4)cc3)c2c1.
What is the InChIKey of N-[(4-chlorophenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine?
The InChIKey is DSUUUZZSLONMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O/c1-34-24-10-11-26-25(18-24)27(12-13-31-26)32-28(22-6-8-23(29)9-7-22)21-4-2-20(3-5-21)19-33-16-14-30-15-17-33/h2-13,18,28,30H,14-17,19H2,1H3,(H,31,32).
What are the key properties of N-[(4-chlorophenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine?
N-[(4-chlorophenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine has a molecular weight of 473.02 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-4-amine is sourced from PubChem (CID 25003426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).