N-benzyl-3-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline

C25H29N3O — CID 134080591

IUPACN-benzyl-3-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline
SMILESCN1CCN(c2cccc(NCc3ccccc3)c2OCc2ccccc2)CC1
InChIInChI=1S/C25H29N3O/c1-27-15-17-28(18-16-27)24-14-8-13-23(26-19-21-9-4-2-5-10-21)25(24)29-20-22-11-6-3-7-12-22/h2-14,26H,15-20H2,1H3
InChIKeyPRKDIDCILQWFFP-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.63
Rot. Bonds7

About N-benzyl-3-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline

N-benzyl-3-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline (PubChem CID 134080591) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is N-benzyl-3-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline.

Molecular Properties

Compound NameN-benzyl-3-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline
PubChem CID134080591
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC NameN-benzyl-3-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline
SMILESCN1CCN(c2cccc(NCc3ccccc3)c2OCc2ccccc2)CC1
InChIInChI=1S/C25H29N3O/c1-27-15-17-28(18-16-27)24-14-8-13-23(26-19-21-9-4-2-5-10-21)25(24)29-20-22-11-6-3-7-12-22/h2-14,26H,15-20H2,1H3
InChIKeyPRKDIDCILQWFFP-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

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Related Compounds

1-methyl-4-(2-phenylmethoxyphenyl)piperazine
CID 58996693
2-N-[[3-[2-(benzylamino)anilino]phenyl]methyl]-4-(4-methylpiperazin-1-yl)benzene-1,2-diamine
CID 123504804
3-(4-methylpiperazin-1-yl)-5-phenylmethoxyquinoline
CID 50994942
8-(4-methylpiperazin-1-yl)-5-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 58794198
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2,3-dimethylaniline
CID 126123491
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-2-methylaniline
CID 126128677
1-N,4-N-dibenzylnaphthalene-1,4-diamine
CID 139621317
[4-[3-(benzylamino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174548750
N-[2-(4-methylpiperazin-1-yl)phenyl]-2-(4-phenoxyphenoxy)acetamide
CID 43039942
1-methyl-4-[2-[(3-nitrophenyl)methoxy]phenyl]piperazine
CID 67725452
3-(4-methylpiperazin-1-yl)-4-(phenylmethoxycarbonylamino)benzoic acid
CID 118536103
2-methyl-1-[4-(4-methylpiperazin-1-yl)phenyl]-3-phenylmethoxypyridin-4-one
CID 164579237

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline?
The IUPAC name of N-benzyl-3-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline (CID 134080591) is N-benzyl-3-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline.
What is the SMILES notation for N-benzyl-3-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline?
The canonical SMILES for N-benzyl-3-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline is CN1CCN(c2cccc(NCc3ccccc3)c2OCc2ccccc2)CC1.
What is the InChIKey of N-benzyl-3-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline?
The InChIKey is PRKDIDCILQWFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O/c1-27-15-17-28(18-16-27)24-14-8-13-23(26-19-21-9-4-2-5-10-21)25(24)29-20-22-11-6-3-7-12-22/h2-14,26H,15-20H2,1H3.
What are the key properties of N-benzyl-3-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline?
N-benzyl-3-(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-3-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline is sourced from PubChem (CID 134080591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).