N-benzyl-5-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline

C25H29N3O — CID 11603453

IUPACN-benzyl-5-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline
SMILESCN1CCN(c2ccc(OCc3ccccc3)c(NCc3ccccc3)c2)CC1
InChIInChI=1S/C25H29N3O/c1-27-14-16-28(17-15-27)23-12-13-25(29-20-22-10-6-3-7-11-22)24(18-23)26-19-21-8-4-2-5-9-21/h2-13,18,26H,14-17,19-20H2,1H3
InChIKeyKGACXFRDNFTJOU-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.63
Rot. Bonds7

About N-benzyl-5-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline

N-benzyl-5-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline (PubChem CID 11603453) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is N-benzyl-5-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline.

Molecular Properties

Compound NameN-benzyl-5-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline
PubChem CID11603453
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC NameN-benzyl-5-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline
SMILESCN1CCN(c2ccc(OCc3ccccc3)c(NCc3ccccc3)c2)CC1
InChIInChI=1S/C25H29N3O/c1-27-14-16-28(17-15-27)23-12-13-25(29-20-22-10-6-3-7-11-22)24(18-23)26-19-21-8-4-2-5-9-21/h2-13,18,26H,14-17,19-20H2,1H3
InChIKeyKGACXFRDNFTJOU-UHFFFAOYSA-N
XLogP4.63
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline?
The IUPAC name of N-benzyl-5-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline (CID 11603453) is N-benzyl-5-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline.
What is the SMILES notation for N-benzyl-5-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline?
The canonical SMILES for N-benzyl-5-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline is CN1CCN(c2ccc(OCc3ccccc3)c(NCc3ccccc3)c2)CC1.
What is the InChIKey of N-benzyl-5-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline?
The InChIKey is KGACXFRDNFTJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O/c1-27-14-16-28(17-15-27)23-12-13-25(29-20-22-10-6-3-7-11-22)24(18-23)26-19-21-8-4-2-5-9-21/h2-13,18,26H,14-17,19-20H2,1H3.
What are the key properties of N-benzyl-5-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline?
N-benzyl-5-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline has a molecular weight of 387.53 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline is sourced from PubChem (CID 11603453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).