2-methyl-N-[3-[[1-[[4-[methyl(propyl)amino]phenyl]methyl]piperidin-4-yl]methoxy]phenyl]aniline

C30H39N3O — CID 171395482

IUPAC2-methyl-N-[3-[[1-[[4-[methyl(propyl)amino]phenyl]methyl]piperidin-4-yl]methoxy]phenyl]aniline
SMILESCCCN(C)c1ccc(CN2CCC(COc3cccc(Nc4ccccc4C)c3)CC2)cc1
InChIInChI=1S/C30H39N3O/c1-4-18-32(3)28-14-12-25(13-15-28)22-33-19-16-26(17-20-33)23-34-29-10-7-9-27(21-29)31-30-11-6-5-8-24(30)2/h5-15,21,26,31H,4,16-20,22-23H2,1-3H3
InChIKeyNCVCHKCVEBCEBO-UHFFFAOYSA-N
MW457.66 g/mol
LogP6.88
Rot. Bonds10

About 2-methyl-N-[3-[[1-[[4-[methyl(propyl)amino]phenyl]methyl]piperidin-4-yl]methoxy]phenyl]aniline

2-methyl-N-[3-[[1-[[4-[methyl(propyl)amino]phenyl]methyl]piperidin-4-yl]methoxy]phenyl]aniline (PubChem CID 171395482) has the molecular formula C30H39N3O and a molecular weight of 457.66 g/mol. Its IUPAC name is 2-methyl-N-[3-[[1-[[4-[methyl(propyl)amino]phenyl]methyl]piperidin-4-yl]methoxy]phenyl]aniline.

Molecular Properties

Compound Name2-methyl-N-[3-[[1-[[4-[methyl(propyl)amino]phenyl]methyl]piperidin-4-yl]methoxy]phenyl]aniline
PubChem CID171395482
Molecular FormulaC30H39N3O
Molecular Weight457.66 g/mol
Exact Mass457.31
IUPAC Name2-methyl-N-[3-[[1-[[4-[methyl(propyl)amino]phenyl]methyl]piperidin-4-yl]methoxy]phenyl]aniline
SMILESCCCN(C)c1ccc(CN2CCC(COc3cccc(Nc4ccccc4C)c3)CC2)cc1
InChIInChI=1S/C30H39N3O/c1-4-18-32(3)28-14-12-25(13-15-28)22-33-19-16-26(17-20-33)23-34-29-10-7-9-27(21-29)31-30-11-6-5-8-24(30)2/h5-15,21,26,31H,4,16-20,22-23H2,1-3H3
InChIKeyNCVCHKCVEBCEBO-UHFFFAOYSA-N
XLogP6.88
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.66
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(3-(Benzyloxy)-2-methylphenyl)piperazine
CID 25263303
1-(2-(Phenoxymethyl)phenyl)piperazine
CID 45483466
1-(2-((3-Fluorophenoxy)methyl)phenyl)piperazine
CID 45483467
US9205085, Msx-205
CID 23656764
1-{3-[(3-Fluorophenyl)methoxy]-2-methylphenyl}piperazine
CID 25263304
3-[2-Methyl-3-(piperazin-1-yl)phenoxymethyl]benzonitrile
CID 25263306
1-{3-[(2-Fluorophenyl)methoxy]-2-methylphenyl}piperazine
CID 25263307
1-{3-[(3,4-Difluorophenyl)methoxy]-2-methylphenyl}piperazine
CID 25263308
1-{2-methyl-3-[(1S)-1-phenylethoxy]phenyl}piperazine
CID 25263311
1-{2-methyl-3-[(1R)-1-phenylethoxy]phenyl}piperazine
CID 25263312
4-(4-benzylpiperazin-1-yl)-N-[(4-ethoxyphenyl)methyl]aniline
CID 1017285
N-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]aniline
CID 9836953

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[[1-[[4-[methyl(propyl)amino]phenyl]methyl]piperidin-4-yl]methoxy]phenyl]aniline?
The IUPAC name of 2-methyl-N-[3-[[1-[[4-[methyl(propyl)amino]phenyl]methyl]piperidin-4-yl]methoxy]phenyl]aniline (CID 171395482) is 2-methyl-N-[3-[[1-[[4-[methyl(propyl)amino]phenyl]methyl]piperidin-4-yl]methoxy]phenyl]aniline.
What is the SMILES notation for 2-methyl-N-[3-[[1-[[4-[methyl(propyl)amino]phenyl]methyl]piperidin-4-yl]methoxy]phenyl]aniline?
The canonical SMILES for 2-methyl-N-[3-[[1-[[4-[methyl(propyl)amino]phenyl]methyl]piperidin-4-yl]methoxy]phenyl]aniline is CCCN(C)c1ccc(CN2CCC(COc3cccc(Nc4ccccc4C)c3)CC2)cc1.
What is the InChIKey of 2-methyl-N-[3-[[1-[[4-[methyl(propyl)amino]phenyl]methyl]piperidin-4-yl]methoxy]phenyl]aniline?
The InChIKey is NCVCHKCVEBCEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O/c1-4-18-32(3)28-14-12-25(13-15-28)22-33-19-16-26(17-20-33)23-34-29-10-7-9-27(21-29)31-30-11-6-5-8-24(30)2/h5-15,21,26,31H,4,16-20,22-23H2,1-3H3.
What are the key properties of 2-methyl-N-[3-[[1-[[4-[methyl(propyl)amino]phenyl]methyl]piperidin-4-yl]methoxy]phenyl]aniline?
2-methyl-N-[3-[[1-[[4-[methyl(propyl)amino]phenyl]methyl]piperidin-4-yl]methoxy]phenyl]aniline has a molecular weight of 457.66 g/mol, XLogP of 6.88, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[[1-[[4-[methyl(propyl)amino]phenyl]methyl]piperidin-4-yl]methoxy]phenyl]aniline is sourced from PubChem (CID 171395482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).