N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(morpholin-4-ylmethyl)aniline

C31H40N4O2 — CID 167465477

IUPACN-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(morpholin-4-ylmethyl)aniline
SMILESCOc1cccc(CN(Cc2ccc(N3CCN(C)CC3)cc2)c2ccc(CN3CCOCC3)cc2)c1
InChIInChI=1S/C31H40N4O2/c1-32-14-16-34(17-15-32)29-10-8-27(9-11-29)24-35(25-28-4-3-5-31(22-28)36-2)30-12-6-26(7-13-30)23-33-18-20-37-21-19-33/h3-13,22H,14-21,23-25H2,1-2H3
InChIKeyLMZVSATWUXJBDJ-UHFFFAOYSA-N
MW500.69 g/mol
LogP4.49
Rot. Bonds9

About N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(morpholin-4-ylmethyl)aniline

N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(morpholin-4-ylmethyl)aniline (PubChem CID 167465477) has the molecular formula C31H40N4O2 and a molecular weight of 500.69 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(morpholin-4-ylmethyl)aniline.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(morpholin-4-ylmethyl)aniline
PubChem CID167465477
Molecular FormulaC31H40N4O2
Molecular Weight500.69 g/mol
Exact Mass500.32
IUPAC NameN-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(morpholin-4-ylmethyl)aniline
SMILESCOc1cccc(CN(Cc2ccc(N3CCN(C)CC3)cc2)c2ccc(CN3CCOCC3)cc2)c1
InChIInChI=1S/C31H40N4O2/c1-32-14-16-34(17-15-32)29-10-8-27(9-11-29)24-35(25-28-4-3-5-31(22-28)36-2)30-12-6-26(7-13-30)23-33-18-20-37-21-19-33/h3-13,22H,14-21,23-25H2,1-2H3
InChIKeyLMZVSATWUXJBDJ-UHFFFAOYSA-N
XLogP4.49
TPSA31.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.69
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]-4-(piperidin-1-ylmethyl)aniline
CID 167465735
3-[2-[4-[(3-methoxyphenyl)methyl-[(4-morpholin-4-ylphenyl)methyl]amino]phenoxy]ethoxy]-N,N-dimethylaniline
CID 167465570
4-[[4-[(3-methoxyphenyl)methyl-[(3-morpholin-4-ylphenyl)methyl]amino]phenyl]methyl]piperazin-2-one
CID 167466092
N-[(3-methoxyphenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridin-4-amine
CID 167465723
N-[(3-methoxyphenyl)methyl]-4-methyl-N-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(morpholin-4-ylmethyl)-1,3-thiazol-2-amine
CID 167465265
N-[(3-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]-3-(morpholin-4-ylmethyl)aniline
CID 167465773
N-[(3-methoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline
CID 167465874
N-[(3-methoxyphenyl)methyl]-4-methyl-5-(morpholin-4-ylmethyl)-N-[(3-morpholin-4-ylphenyl)methyl]-1,3-oxazol-2-amine
CID 167465940
N-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline
CID 167465345
1-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 22199424
1-[[4-[N-[(3-methoxyphenyl)methyl]-4-morpholin-4-ylanilino]phenyl]methyl]piperazine-2,5-dione
CID 175547191
N-[(3-methoxyphenyl)methyl]-4-(2-morpholin-4-ylethoxymethyl)-N-(quinolin-7-ylmethyl)aniline
CID 167466230

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(morpholin-4-ylmethyl)aniline?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(morpholin-4-ylmethyl)aniline (CID 167465477) is N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(morpholin-4-ylmethyl)aniline.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(morpholin-4-ylmethyl)aniline?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(morpholin-4-ylmethyl)aniline is COc1cccc(CN(Cc2ccc(N3CCN(C)CC3)cc2)c2ccc(CN3CCOCC3)cc2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(morpholin-4-ylmethyl)aniline?
The InChIKey is LMZVSATWUXJBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O2/c1-32-14-16-34(17-15-32)29-10-8-27(9-11-29)24-35(25-28-4-3-5-31(22-28)36-2)30-12-6-26(7-13-30)23-33-18-20-37-21-19-33/h3-13,22H,14-21,23-25H2,1-2H3.
What are the key properties of N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(morpholin-4-ylmethyl)aniline?
N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(morpholin-4-ylmethyl)aniline has a molecular weight of 500.69 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(morpholin-4-ylmethyl)aniline is sourced from PubChem (CID 167465477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).