4-[2-[2,4-bis(4-methylanilino)phenoxy]-3-phenylpropoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine

C49H48N4O2 — CID 18996740

IUPAC4-[2-[2,4-bis(4-methylanilino)phenoxy]-3-phenylpropoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine
SMILESCc1ccc(Nc2ccc(OCC(Cc3ccccc3)Oc3ccc(Nc4ccc(C)cc4)cc3Nc3ccc(C)cc3)c(Nc3ccc(C)cc3)c2)cc1
InChIInChI=1S/C49H48N4O2/c1-34-10-18-39(19-11-34)50-43-26-28-48(46(31-43)52-41-22-14-36(3)15-23-41)54-33-45(30-38-8-6-5-7-9-38)55-49-29-27-44(51-40-20-12-35(2)13-21-40)32-47(49)53-42-24-16-37(4)17-25-42/h5-29,31-32,45,50-53H,30,33H2,1-4H3
InChIKeyQAJFSJWPPVDEOW-UHFFFAOYSA-N
MW724.95 g/mol
LogP12.96
Rot. Bonds15

About 4-[2-[2,4-bis(4-methylanilino)phenoxy]-3-phenylpropoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine

4-[2-[2,4-bis(4-methylanilino)phenoxy]-3-phenylpropoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine (PubChem CID 18996740) has the molecular formula C49H48N4O2 and a molecular weight of 724.95 g/mol. Its IUPAC name is 4-[2-[2,4-bis(4-methylanilino)phenoxy]-3-phenylpropoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-[2-[2,4-bis(4-methylanilino)phenoxy]-3-phenylpropoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine
PubChem CID18996740
Molecular FormulaC49H48N4O2
Molecular Weight724.95 g/mol
Exact Mass724.38
IUPAC Name4-[2-[2,4-bis(4-methylanilino)phenoxy]-3-phenylpropoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine
SMILESCc1ccc(Nc2ccc(OCC(Cc3ccccc3)Oc3ccc(Nc4ccc(C)cc4)cc3Nc3ccc(C)cc3)c(Nc3ccc(C)cc3)c2)cc1
InChIInChI=1S/C49H48N4O2/c1-34-10-18-39(19-11-34)50-43-26-28-48(46(31-43)52-41-22-14-36(3)15-23-41)54-33-45(30-38-8-6-5-7-9-38)55-49-29-27-44(51-40-20-12-35(2)13-21-40)32-47(49)53-42-24-16-37(4)17-25-42/h5-29,31-32,45,50-53H,30,33H2,1-4H3
InChIKeyQAJFSJWPPVDEOW-UHFFFAOYSA-N
XLogP12.96
TPSA66.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.95
LogP ≤ 512.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2,4-bis(4-methylanilino)phenoxy]-3-phenylpropoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine?
The IUPAC name of 4-[2-[2,4-bis(4-methylanilino)phenoxy]-3-phenylpropoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine (CID 18996740) is 4-[2-[2,4-bis(4-methylanilino)phenoxy]-3-phenylpropoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 4-[2-[2,4-bis(4-methylanilino)phenoxy]-3-phenylpropoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine?
The canonical SMILES for 4-[2-[2,4-bis(4-methylanilino)phenoxy]-3-phenylpropoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine is Cc1ccc(Nc2ccc(OCC(Cc3ccccc3)Oc3ccc(Nc4ccc(C)cc4)cc3Nc3ccc(C)cc3)c(Nc3ccc(C)cc3)c2)cc1.
What is the InChIKey of 4-[2-[2,4-bis(4-methylanilino)phenoxy]-3-phenylpropoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine?
The InChIKey is QAJFSJWPPVDEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48N4O2/c1-34-10-18-39(19-11-34)50-43-26-28-48(46(31-43)52-41-22-14-36(3)15-23-41)54-33-45(30-38-8-6-5-7-9-38)55-49-29-27-44(51-40-20-12-35(2)13-21-40)32-47(49)53-42-24-16-37(4)17-25-42/h5-29,31-32,45,50-53H,30,33H2,1-4H3.
What are the key properties of 4-[2-[2,4-bis(4-methylanilino)phenoxy]-3-phenylpropoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine?
4-[2-[2,4-bis(4-methylanilino)phenoxy]-3-phenylpropoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine has a molecular weight of 724.95 g/mol, XLogP of 12.96, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2,4-bis(4-methylanilino)phenoxy]-3-phenylpropoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 18996740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).