3-chloro-N-(2,5-dimethylphenyl)-2-methyl-6-[4-(piperazin-1-ylmethyl)phenyl]quinolin-4-amine

C29H31ClN4 — CID 126530579

IUPAC3-chloro-N-(2,5-dimethylphenyl)-2-methyl-6-[4-(piperazin-1-ylmethyl)phenyl]quinolin-4-amine
SMILESCc1ccc(C)c(Nc2c(Cl)c(C)nc3ccc(-c4ccc(CN5CCNCC5)cc4)cc23)c1
InChIInChI=1S/C29H31ClN4/c1-19-4-5-20(2)27(16-19)33-29-25-17-24(10-11-26(25)32-21(3)28(29)30)23-8-6-22(7-9-23)18-34-14-12-31-13-15-34/h4-11,16-17,31H,12-15,18H2,1-3H3,(H,32,33)
InChIKeyVQSJWAMVBMLKFV-UHFFFAOYSA-N
MW471.05 g/mol
LogP6.63
Rot. Bonds5

About 3-chloro-N-(2,5-dimethylphenyl)-2-methyl-6-[4-(piperazin-1-ylmethyl)phenyl]quinolin-4-amine

3-chloro-N-(2,5-dimethylphenyl)-2-methyl-6-[4-(piperazin-1-ylmethyl)phenyl]quinolin-4-amine (PubChem CID 126530579) has the molecular formula C29H31ClN4 and a molecular weight of 471.05 g/mol. Its IUPAC name is 3-chloro-N-(2,5-dimethylphenyl)-2-methyl-6-[4-(piperazin-1-ylmethyl)phenyl]quinolin-4-amine.

Molecular Properties

Compound Name3-chloro-N-(2,5-dimethylphenyl)-2-methyl-6-[4-(piperazin-1-ylmethyl)phenyl]quinolin-4-amine
PubChem CID126530579
Molecular FormulaC29H31ClN4
Molecular Weight471.05 g/mol
Exact Mass470.22
IUPAC Name3-chloro-N-(2,5-dimethylphenyl)-2-methyl-6-[4-(piperazin-1-ylmethyl)phenyl]quinolin-4-amine
SMILESCc1ccc(C)c(Nc2c(Cl)c(C)nc3ccc(-c4ccc(CN5CCNCC5)cc4)cc23)c1
InChIInChI=1S/C29H31ClN4/c1-19-4-5-20(2)27(16-19)33-29-25-17-24(10-11-26(25)32-21(3)28(29)30)23-8-6-22(7-9-23)18-34-14-12-31-13-15-34/h4-11,16-17,31H,12-15,18H2,1-3H3,(H,32,33)
InChIKeyVQSJWAMVBMLKFV-UHFFFAOYSA-N
XLogP6.63
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.05
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-chloro-4-methylphenyl)methyl]piperazine
CID 63195406
1-[(4-methylphenyl)methyl]imidazolidine
CID 118553690
1-[6-(3,5-dichlorophenyl)-4-[4-(piperazin-1-ylmethyl)anilino]quinolin-3-yl]ethanone
CID 118671328
N-(2,5-dimethylphenyl)-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45019725
6-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]-1H-benzimidazol-2-amine
CID 110377051
1-[(4-methyl-3-phenylphenyl)methyl]piperazine
CID 117420356
1-[[3-(3-methylphenyl)phenyl]methyl]piperazine
CID 82092036
N-(2,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 6466682
3,4-dichloro-2,6-dimethylquinoline
CID 54483448
6-(2-methoxy-4-pyridinyl)-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine
CID 129245857
bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine
CID 20840318
5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one
CID 71737385

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2,5-dimethylphenyl)-2-methyl-6-[4-(piperazin-1-ylmethyl)phenyl]quinolin-4-amine?
The IUPAC name of 3-chloro-N-(2,5-dimethylphenyl)-2-methyl-6-[4-(piperazin-1-ylmethyl)phenyl]quinolin-4-amine (CID 126530579) is 3-chloro-N-(2,5-dimethylphenyl)-2-methyl-6-[4-(piperazin-1-ylmethyl)phenyl]quinolin-4-amine.
What is the SMILES notation for 3-chloro-N-(2,5-dimethylphenyl)-2-methyl-6-[4-(piperazin-1-ylmethyl)phenyl]quinolin-4-amine?
The canonical SMILES for 3-chloro-N-(2,5-dimethylphenyl)-2-methyl-6-[4-(piperazin-1-ylmethyl)phenyl]quinolin-4-amine is Cc1ccc(C)c(Nc2c(Cl)c(C)nc3ccc(-c4ccc(CN5CCNCC5)cc4)cc23)c1.
What is the InChIKey of 3-chloro-N-(2,5-dimethylphenyl)-2-methyl-6-[4-(piperazin-1-ylmethyl)phenyl]quinolin-4-amine?
The InChIKey is VQSJWAMVBMLKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4/c1-19-4-5-20(2)27(16-19)33-29-25-17-24(10-11-26(25)32-21(3)28(29)30)23-8-6-22(7-9-23)18-34-14-12-31-13-15-34/h4-11,16-17,31H,12-15,18H2,1-3H3,(H,32,33).
What are the key properties of 3-chloro-N-(2,5-dimethylphenyl)-2-methyl-6-[4-(piperazin-1-ylmethyl)phenyl]quinolin-4-amine?
3-chloro-N-(2,5-dimethylphenyl)-2-methyl-6-[4-(piperazin-1-ylmethyl)phenyl]quinolin-4-amine has a molecular weight of 471.05 g/mol, XLogP of 6.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2,5-dimethylphenyl)-2-methyl-6-[4-(piperazin-1-ylmethyl)phenyl]quinolin-4-amine is sourced from PubChem (CID 126530579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).