N-methyl-3-[(4-methylpiperazin-1-yl)methyl]-N-(4-phenylmethoxyphenyl)aniline

C26H31N3O — CID 118954533

IUPACN-methyl-3-[(4-methylpiperazin-1-yl)methyl]-N-(4-phenylmethoxyphenyl)aniline
SMILESCN1CCN(Cc2cccc(N(C)c3ccc(OCc4ccccc4)cc3)c2)CC1
InChIInChI=1S/C26H31N3O/c1-27-15-17-29(18-16-27)20-23-9-6-10-25(19-23)28(2)24-11-13-26(14-12-24)30-21-22-7-4-3-5-8-22/h3-14,19H,15-18,20-21H2,1-2H3
InChIKeySFJJDMTYDFQMPQ-UHFFFAOYSA-N
MW401.55 g/mol
LogP4.78
Rot. Bonds7

About N-methyl-3-[(4-methylpiperazin-1-yl)methyl]-N-(4-phenylmethoxyphenyl)aniline

N-methyl-3-[(4-methylpiperazin-1-yl)methyl]-N-(4-phenylmethoxyphenyl)aniline (PubChem CID 118954533) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is N-methyl-3-[(4-methylpiperazin-1-yl)methyl]-N-(4-phenylmethoxyphenyl)aniline.

Molecular Properties

Compound NameN-methyl-3-[(4-methylpiperazin-1-yl)methyl]-N-(4-phenylmethoxyphenyl)aniline
PubChem CID118954533
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC NameN-methyl-3-[(4-methylpiperazin-1-yl)methyl]-N-(4-phenylmethoxyphenyl)aniline
SMILESCN1CCN(Cc2cccc(N(C)c3ccc(OCc4ccccc4)cc3)c2)CC1
InChIInChI=1S/C26H31N3O/c1-27-15-17-29(18-16-27)20-23-9-6-10-25(19-23)28(2)24-11-13-26(14-12-24)30-21-22-7-4-3-5-8-22/h3-14,19H,15-18,20-21H2,1-2H3
InChIKeySFJJDMTYDFQMPQ-UHFFFAOYSA-N
XLogP4.78
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-4-[(7-phenylmethoxynaphthalen-2-yl)methyl]piperazine
CID 138106389
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylpiperazine
CID 782865
1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 6480590
1-methyl-4-[1-[(3-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]piperazine
CID 74248786
3-[(4-methylpiperazin-1-yl)methyl]-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 30449673
1-benzyl-4-methylpiperazine;methanamine
CID 174694163
1-methyl-4-[(3-propoxyphenyl)methyl]piperazine
CID 70470634
N,N-dimethyl-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propan-1-amine
CID 170866061
4-[(3-phenylmethoxyphenyl)methyl]piperazine-1-carboxylic acid
CID 68724845
1-[(2-bromo-3-phenylmethoxyphenyl)methyl]-4-methylpiperazine
CID 172648016
1-(2-methylphenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine
CID 1376375
2-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78820196

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(4-methylpiperazin-1-yl)methyl]-N-(4-phenylmethoxyphenyl)aniline?
The IUPAC name of N-methyl-3-[(4-methylpiperazin-1-yl)methyl]-N-(4-phenylmethoxyphenyl)aniline (CID 118954533) is N-methyl-3-[(4-methylpiperazin-1-yl)methyl]-N-(4-phenylmethoxyphenyl)aniline.
What is the SMILES notation for N-methyl-3-[(4-methylpiperazin-1-yl)methyl]-N-(4-phenylmethoxyphenyl)aniline?
The canonical SMILES for N-methyl-3-[(4-methylpiperazin-1-yl)methyl]-N-(4-phenylmethoxyphenyl)aniline is CN1CCN(Cc2cccc(N(C)c3ccc(OCc4ccccc4)cc3)c2)CC1.
What is the InChIKey of N-methyl-3-[(4-methylpiperazin-1-yl)methyl]-N-(4-phenylmethoxyphenyl)aniline?
The InChIKey is SFJJDMTYDFQMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O/c1-27-15-17-29(18-16-27)20-23-9-6-10-25(19-23)28(2)24-11-13-26(14-12-24)30-21-22-7-4-3-5-8-22/h3-14,19H,15-18,20-21H2,1-2H3.
What are the key properties of N-methyl-3-[(4-methylpiperazin-1-yl)methyl]-N-(4-phenylmethoxyphenyl)aniline?
N-methyl-3-[(4-methylpiperazin-1-yl)methyl]-N-(4-phenylmethoxyphenyl)aniline has a molecular weight of 401.55 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(4-methylpiperazin-1-yl)methyl]-N-(4-phenylmethoxyphenyl)aniline is sourced from PubChem (CID 118954533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).