N-[(3-methoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline

C31H39N3O — CID 167465874

IUPACN-[(3-methoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline
SMILESCOc1cccc(CN(Cc2cccc(N3CCCC3)c2)c2cccc(CN3CCCCC3)c2)c1
InChIInChI=1S/C31H39N3O/c1-35-31-15-9-12-28(22-31)25-34(24-27-11-8-13-29(21-27)33-18-5-6-19-33)30-14-7-10-26(20-30)23-32-16-3-2-4-17-32/h7-15,20-22H,2-6,16-19,23-25H2,1H3
InChIKeyLNJWOLFFPCDLRY-UHFFFAOYSA-N
MW469.67 g/mol
LogP6.49
Rot. Bonds9

About N-[(3-methoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline

N-[(3-methoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline (PubChem CID 167465874) has the molecular formula C31H39N3O and a molecular weight of 469.67 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline
PubChem CID167465874
Molecular FormulaC31H39N3O
Molecular Weight469.67 g/mol
Exact Mass469.31
IUPAC NameN-[(3-methoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline
SMILESCOc1cccc(CN(Cc2cccc(N3CCCC3)c2)c2cccc(CN3CCCCC3)c2)c1
InChIInChI=1S/C31H39N3O/c1-35-31-15-9-12-28(22-31)25-34(24-27-11-8-13-29(21-27)33-18-5-6-19-33)30-14-7-10-26(20-30)23-32-16-3-2-4-17-32/h7-15,20-22H,2-6,16-19,23-25H2,1H3
InChIKeyLNJWOLFFPCDLRY-UHFFFAOYSA-N
XLogP6.49
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]-4-(piperidin-1-ylmethyl)aniline
CID 167465735
1-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 22199424
N-[[3-(dimethylamino)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]-2-(piperidin-1-ylmethyl)pyridin-4-amine
CID 167466286
N-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline
CID 167465345
N-[(3-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]-3-(morpholin-4-ylmethyl)aniline
CID 167465773
1-[[3-[(3-methoxyphenyl)methyl-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]amino]phenyl]methyl]piperazin-2-one
CID 167465261
1-(3-methoxyphenyl)azepane
CID 57276431
N-[(3-methoxyphenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridin-4-amine
CID 167465723
1-[(3-methoxyphenyl)methyl]piperidine;phenylmethanamine
CID 174819320
N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(morpholin-4-ylmethyl)aniline
CID 167465477
3-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(3-morpholin-4-ylphenyl)methyl]aniline
CID 167465905
4-[[4-[(3-methoxyphenyl)methyl-[(3-morpholin-4-ylphenyl)methyl]amino]phenyl]methyl]piperazin-2-one
CID 167466092

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline (CID 167465874) is N-[(3-methoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline is COc1cccc(CN(Cc2cccc(N3CCCC3)c2)c2cccc(CN3CCCCC3)c2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline?
The InChIKey is LNJWOLFFPCDLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O/c1-35-31-15-9-12-28(22-31)25-34(24-27-11-8-13-29(21-27)33-18-5-6-19-33)30-14-7-10-26(20-30)23-32-16-3-2-4-17-32/h7-15,20-22H,2-6,16-19,23-25H2,1H3.
What are the key properties of N-[(3-methoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline?
N-[(3-methoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline has a molecular weight of 469.67 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline is sourced from PubChem (CID 167465874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).