N-[[6-(2-methylphenyl)isoquinolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)aniline

C28H30N4 — CID 90999697

IUPACN-[[6-(2-methylphenyl)isoquinolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)aniline
SMILESCc1ccccc1-c1ccc2c(CNc3ccc(N4CCN(C)CC4)cc3)nccc2c1
InChIInChI=1S/C28H30N4/c1-21-5-3-4-6-26(21)22-7-12-27-23(19-22)13-14-29-28(27)20-30-24-8-10-25(11-9-24)32-17-15-31(2)16-18-32/h3-14,19,30H,15-18,20H2,1-2H3
InChIKeyMSQHVYQJZFDRBQ-UHFFFAOYSA-N
MW422.58 g/mol
LogP5.57
Rot. Bonds5

About N-[[6-(2-methylphenyl)isoquinolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)aniline

N-[[6-(2-methylphenyl)isoquinolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)aniline (PubChem CID 90999697) has the molecular formula C28H30N4 and a molecular weight of 422.58 g/mol. Its IUPAC name is N-[[6-(2-methylphenyl)isoquinolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)aniline.

Molecular Properties

Compound NameN-[[6-(2-methylphenyl)isoquinolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)aniline
PubChem CID90999697
Molecular FormulaC28H30N4
Molecular Weight422.58 g/mol
Exact Mass422.25
IUPAC NameN-[[6-(2-methylphenyl)isoquinolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)aniline
SMILESCc1ccccc1-c1ccc2c(CNc3ccc(N4CCN(C)CC4)cc3)nccc2c1
InChIInChI=1S/C28H30N4/c1-21-5-3-4-6-26(21)22-7-12-27-23(19-22)13-14-29-28(27)20-30-24-8-10-25(11-9-24)32-17-15-31(2)16-18-32/h3-14,19,30H,15-18,20H2,1-2H3
InChIKeyMSQHVYQJZFDRBQ-UHFFFAOYSA-N
XLogP5.57
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylpiperazin-1-yl)-N-(pyridin-2-ylmethyl)aniline
CID 112719833
6-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine
CID 11640212
7,8-dimethyl-3-[[4-(4-methylpiperazin-1-yl)anilino]methyl]-1H-quinolin-2-one
CID 95855619
2-N-(2-methylphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901856
3-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenol
CID 11611254
1-[4-(2-methylphenyl)phenyl]pyrrolidine
CID 168512930
N-[(2-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109019204
5-[4-(4-tert-butylpiperazin-1-yl)phenyl]-14-[(3-methyl-2-pyridinyl)methylamino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
CID 90872504
2-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine
CID 70794404
4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]quinoline;hydrochloride
CID 42887250
8-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,5-naphthyridin-4-amine
CID 166374914
4-N-(4-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901954

Frequently Asked Questions

What is the IUPAC name of N-[[6-(2-methylphenyl)isoquinolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)aniline?
The IUPAC name of N-[[6-(2-methylphenyl)isoquinolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)aniline (CID 90999697) is N-[[6-(2-methylphenyl)isoquinolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)aniline.
What is the SMILES notation for N-[[6-(2-methylphenyl)isoquinolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)aniline?
The canonical SMILES for N-[[6-(2-methylphenyl)isoquinolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)aniline is Cc1ccccc1-c1ccc2c(CNc3ccc(N4CCN(C)CC4)cc3)nccc2c1.
What is the InChIKey of N-[[6-(2-methylphenyl)isoquinolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)aniline?
The InChIKey is MSQHVYQJZFDRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4/c1-21-5-3-4-6-26(21)22-7-12-27-23(19-22)13-14-29-28(27)20-30-24-8-10-25(11-9-24)32-17-15-31(2)16-18-32/h3-14,19,30H,15-18,20H2,1-2H3.
What are the key properties of N-[[6-(2-methylphenyl)isoquinolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)aniline?
N-[[6-(2-methylphenyl)isoquinolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)aniline has a molecular weight of 422.58 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(2-methylphenyl)isoquinolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)aniline is sourced from PubChem (CID 90999697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).