N-[4-[4-[3-(dichloromethyl)phenyl]piperazin-1-yl]butyl]-4-(2-methylphenyl)pyridin-2-amine

C27H32Cl2N4 — CID 69245717

IUPACN-[4-[4-[3-(dichloromethyl)phenyl]piperazin-1-yl]butyl]-4-(2-methylphenyl)pyridin-2-amine
SMILESCc1ccccc1-c1ccnc(NCCCCN2CCN(c3cccc(C(Cl)Cl)c3)CC2)c1
InChIInChI=1S/C27H32Cl2N4/c1-21-7-2-3-10-25(21)22-11-13-31-26(20-22)30-12-4-5-14-32-15-17-33(18-16-32)24-9-6-8-23(19-24)27(28)29/h2-3,6-11,13,19-20,27H,4-5,12,14-18H2,1H3,(H,30,31)
InChIKeyOAPXLADPGVUJHW-UHFFFAOYSA-N
MW483.49 g/mol
LogP6.55
Rot. Bonds9

About N-[4-[4-[3-(dichloromethyl)phenyl]piperazin-1-yl]butyl]-4-(2-methylphenyl)pyridin-2-amine

N-[4-[4-[3-(dichloromethyl)phenyl]piperazin-1-yl]butyl]-4-(2-methylphenyl)pyridin-2-amine (PubChem CID 69245717) has the molecular formula C27H32Cl2N4 and a molecular weight of 483.49 g/mol. Its IUPAC name is N-[4-[4-[3-(dichloromethyl)phenyl]piperazin-1-yl]butyl]-4-(2-methylphenyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[4-[4-[3-(dichloromethyl)phenyl]piperazin-1-yl]butyl]-4-(2-methylphenyl)pyridin-2-amine
PubChem CID69245717
Molecular FormulaC27H32Cl2N4
Molecular Weight483.49 g/mol
Exact Mass482.20
IUPAC NameN-[4-[4-[3-(dichloromethyl)phenyl]piperazin-1-yl]butyl]-4-(2-methylphenyl)pyridin-2-amine
SMILESCc1ccccc1-c1ccnc(NCCCCN2CCN(c3cccc(C(Cl)Cl)c3)CC2)c1
InChIInChI=1S/C27H32Cl2N4/c1-21-7-2-3-10-25(21)22-11-13-31-26(20-22)30-12-4-5-14-32-15-17-33(18-16-32)24-9-6-8-23(19-24)27(28)29/h2-3,6-11,13,19-20,27H,4-5,12,14-18H2,1H3,(H,30,31)
InChIKeyOAPXLADPGVUJHW-UHFFFAOYSA-N
XLogP6.55
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-phenylpyridin-2-amine
CID 11633155
4-(4-methylphenyl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine
CID 71187765
N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-4-phenylpyridin-2-amine;dihydrochloride
CID 162306694
4-(4-chlorophenyl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine
CID 11648823
4-(furan-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine
CID 11612009
propan-2-yl 2-methyl-5-[4-[3-(2-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 91415918
propyl 2-methyl-5-[4-[3-(2-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 91501228
2-chloro-6-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrimidin-4-amine
CID 53491181
4-[4-(3-methylphenyl)piperazin-1-yl]-N-propan-2-ylbutan-1-amine
CID 60851356
[4-(3-methylphenyl)piperazin-1-yl]-[2-(pentylamino)-4-pyridinyl]methanone
CID 109174364
5-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpentan-1-amine
CID 62424615
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110915187

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-(dichloromethyl)phenyl]piperazin-1-yl]butyl]-4-(2-methylphenyl)pyridin-2-amine?
The IUPAC name of N-[4-[4-[3-(dichloromethyl)phenyl]piperazin-1-yl]butyl]-4-(2-methylphenyl)pyridin-2-amine (CID 69245717) is N-[4-[4-[3-(dichloromethyl)phenyl]piperazin-1-yl]butyl]-4-(2-methylphenyl)pyridin-2-amine.
What is the SMILES notation for N-[4-[4-[3-(dichloromethyl)phenyl]piperazin-1-yl]butyl]-4-(2-methylphenyl)pyridin-2-amine?
The canonical SMILES for N-[4-[4-[3-(dichloromethyl)phenyl]piperazin-1-yl]butyl]-4-(2-methylphenyl)pyridin-2-amine is Cc1ccccc1-c1ccnc(NCCCCN2CCN(c3cccc(C(Cl)Cl)c3)CC2)c1.
What is the InChIKey of N-[4-[4-[3-(dichloromethyl)phenyl]piperazin-1-yl]butyl]-4-(2-methylphenyl)pyridin-2-amine?
The InChIKey is OAPXLADPGVUJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N4/c1-21-7-2-3-10-25(21)22-11-13-31-26(20-22)30-12-4-5-14-32-15-17-33(18-16-32)24-9-6-8-23(19-24)27(28)29/h2-3,6-11,13,19-20,27H,4-5,12,14-18H2,1H3,(H,30,31).
What are the key properties of N-[4-[4-[3-(dichloromethyl)phenyl]piperazin-1-yl]butyl]-4-(2-methylphenyl)pyridin-2-amine?
N-[4-[4-[3-(dichloromethyl)phenyl]piperazin-1-yl]butyl]-4-(2-methylphenyl)pyridin-2-amine has a molecular weight of 483.49 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-(dichloromethyl)phenyl]piperazin-1-yl]butyl]-4-(2-methylphenyl)pyridin-2-amine is sourced from PubChem (CID 69245717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).