N-[(4-fluorophenyl)methyl]-4-methoxy-3-[2-[4-methoxy-3-[2-[4-methoxy-N-[(4-methoxyphenyl)methyl]anilino]propyl]-N-[(4-methylsulfanylphenyl)methyl]anilino]propyl]-N-propan-2-ylaniline

C53H62FN3O4S — CID 155056876

IUPACN-[(4-fluorophenyl)methyl]-4-methoxy-3-[2-[4-methoxy-3-[2-[4-methoxy-N-[(4-methoxyphenyl)methyl]anilino]propyl]-N-[(4-methylsulfanylphenyl)methyl]anilino]propyl]-N-propan-2-ylaniline
SMILESCOc1ccc(CN(c2ccc(OC)cc2)C(C)Cc2cc(N(Cc3ccc(SC)cc3)C(C)Cc3cc(N(Cc4ccc(F)cc4)C(C)C)ccc3OC)ccc2OC)cc1
InChIInChI=1S/C53H62FN3O4S/c1-37(2)55(34-40-10-16-45(54)17-11-40)47-20-28-52(60-7)43(32-47)31-39(4)57(36-42-14-26-51(62-9)27-15-42)48-21-29-53(61-8)44(33-48)30-38(3)56(46-18-24-50(59-6)25-19-46)35-41-12-22-49(58-5)23-13-41/h10-29,32-33,37-39H,30-31,34-36H2,1-9H3
InChIKeyLSWAAVNFVKEFJX-UHFFFAOYSA-N
MW856.16 g/mol
LogP12.27
Rot. Bonds21

About N-[(4-fluorophenyl)methyl]-4-methoxy-3-[2-[4-methoxy-3-[2-[4-methoxy-N-[(4-methoxyphenyl)methyl]anilino]propyl]-N-[(4-methylsulfanylphenyl)methyl]anilino]propyl]-N-propan-2-ylaniline

N-[(4-fluorophenyl)methyl]-4-methoxy-3-[2-[4-methoxy-3-[2-[4-methoxy-N-[(4-methoxyphenyl)methyl]anilino]propyl]-N-[(4-methylsulfanylphenyl)methyl]anilino]propyl]-N-propan-2-ylaniline (PubChem CID 155056876) has the molecular formula C53H62FN3O4S and a molecular weight of 856.16 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-methoxy-3-[2-[4-methoxy-3-[2-[4-methoxy-N-[(4-methoxyphenyl)methyl]anilino]propyl]-N-[(4-methylsulfanylphenyl)methyl]anilino]propyl]-N-propan-2-ylaniline.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-methoxy-3-[2-[4-methoxy-3-[2-[4-methoxy-N-[(4-methoxyphenyl)methyl]anilino]propyl]-N-[(4-methylsulfanylphenyl)methyl]anilino]propyl]-N-propan-2-ylaniline
PubChem CID155056876
Molecular FormulaC53H62FN3O4S
Molecular Weight856.16 g/mol
Exact Mass855.44
IUPAC NameN-[(4-fluorophenyl)methyl]-4-methoxy-3-[2-[4-methoxy-3-[2-[4-methoxy-N-[(4-methoxyphenyl)methyl]anilino]propyl]-N-[(4-methylsulfanylphenyl)methyl]anilino]propyl]-N-propan-2-ylaniline
SMILESCOc1ccc(CN(c2ccc(OC)cc2)C(C)Cc2cc(N(Cc3ccc(SC)cc3)C(C)Cc3cc(N(Cc4ccc(F)cc4)C(C)C)ccc3OC)ccc2OC)cc1
InChIInChI=1S/C53H62FN3O4S/c1-37(2)55(34-40-10-16-45(54)17-11-40)47-20-28-52(60-7)43(32-47)31-39(4)57(36-42-14-26-51(62-9)27-15-42)48-21-29-53(61-8)44(33-48)30-38(3)56(46-18-24-50(59-6)25-19-46)35-41-12-22-49(58-5)23-13-41/h10-29,32-33,37-39H,30-31,34-36H2,1-9H3
InChIKeyLSWAAVNFVKEFJX-UHFFFAOYSA-N
XLogP12.27
TPSA46.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.16
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorophenyl)methyl]-4-methoxy-N-propan-2-ylaniline
CID 154621165
4-methoxy-N-propan-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 162612064
4-methoxy-N-(2-methylpropyl)-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 154621249
N-butan-2-yl-4-iodo-N-[(4-methoxyphenyl)methyl]aniline
CID 154621202
4-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylaniline
CID 154621314
1-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]propan-2-amine
CID 107700785
N-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 162650214
3-methoxy-N-[(4-methoxyphenyl)methyl]-N-pentan-2-ylaniline
CID 154621282
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132695353
N-[(4-fluorophenyl)methyl]-4-methoxy-N-octylaniline
CID 138518679
N-[(4-fluorophenyl)methyl]-N-hexyl-4-methoxyaniline
CID 154621350
2-(bromomethyl)-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylaniline
CID 107081022

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-methoxy-3-[2-[4-methoxy-3-[2-[4-methoxy-N-[(4-methoxyphenyl)methyl]anilino]propyl]-N-[(4-methylsulfanylphenyl)methyl]anilino]propyl]-N-propan-2-ylaniline?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-methoxy-3-[2-[4-methoxy-3-[2-[4-methoxy-N-[(4-methoxyphenyl)methyl]anilino]propyl]-N-[(4-methylsulfanylphenyl)methyl]anilino]propyl]-N-propan-2-ylaniline (CID 155056876) is N-[(4-fluorophenyl)methyl]-4-methoxy-3-[2-[4-methoxy-3-[2-[4-methoxy-N-[(4-methoxyphenyl)methyl]anilino]propyl]-N-[(4-methylsulfanylphenyl)methyl]anilino]propyl]-N-propan-2-ylaniline.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-methoxy-3-[2-[4-methoxy-3-[2-[4-methoxy-N-[(4-methoxyphenyl)methyl]anilino]propyl]-N-[(4-methylsulfanylphenyl)methyl]anilino]propyl]-N-propan-2-ylaniline?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-methoxy-3-[2-[4-methoxy-3-[2-[4-methoxy-N-[(4-methoxyphenyl)methyl]anilino]propyl]-N-[(4-methylsulfanylphenyl)methyl]anilino]propyl]-N-propan-2-ylaniline is COc1ccc(CN(c2ccc(OC)cc2)C(C)Cc2cc(N(Cc3ccc(SC)cc3)C(C)Cc3cc(N(Cc4ccc(F)cc4)C(C)C)ccc3OC)ccc2OC)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-methoxy-3-[2-[4-methoxy-3-[2-[4-methoxy-N-[(4-methoxyphenyl)methyl]anilino]propyl]-N-[(4-methylsulfanylphenyl)methyl]anilino]propyl]-N-propan-2-ylaniline?
The InChIKey is LSWAAVNFVKEFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H62FN3O4S/c1-37(2)55(34-40-10-16-45(54)17-11-40)47-20-28-52(60-7)43(32-47)31-39(4)57(36-42-14-26-51(62-9)27-15-42)48-21-29-53(61-8)44(33-48)30-38(3)56(46-18-24-50(59-6)25-19-46)35-41-12-22-49(58-5)23-13-41/h10-29,32-33,37-39H,30-31,34-36H2,1-9H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-4-methoxy-3-[2-[4-methoxy-3-[2-[4-methoxy-N-[(4-methoxyphenyl)methyl]anilino]propyl]-N-[(4-methylsulfanylphenyl)methyl]anilino]propyl]-N-propan-2-ylaniline?
N-[(4-fluorophenyl)methyl]-4-methoxy-3-[2-[4-methoxy-3-[2-[4-methoxy-N-[(4-methoxyphenyl)methyl]anilino]propyl]-N-[(4-methylsulfanylphenyl)methyl]anilino]propyl]-N-propan-2-ylaniline has a molecular weight of 856.16 g/mol, XLogP of 12.27, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-methoxy-3-[2-[4-methoxy-3-[2-[4-methoxy-N-[(4-methoxyphenyl)methyl]anilino]propyl]-N-[(4-methylsulfanylphenyl)methyl]anilino]propyl]-N-propan-2-ylaniline is sourced from PubChem (CID 155056876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).