1-N-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-N,4-N-bis(4-methoxyphenyl)benzene-1,4-diamine

C40H37N3O4 — CID 139142308

IUPAC1-N-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-N,4-N-bis(4-methoxyphenyl)benzene-1,4-diamine
SMILESCOc1ccc(N(c2ccc(Nc3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H37N3O4/c1-44-37-21-13-33(14-22-37)42(34-15-23-38(45-2)24-16-34)31-9-5-29(6-10-31)41-30-7-11-32(12-8-30)43(35-17-25-39(46-3)26-18-35)36-19-27-40(47-4)28-20-36/h5-28,41H,1-4H3
InChIKeyIXYDIPHEOBJURH-UHFFFAOYSA-N
MW623.75 g/mol
LogP10.40
Rot. Bonds12

About 1-N-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-N,4-N-bis(4-methoxyphenyl)benzene-1,4-diamine

1-N-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-N,4-N-bis(4-methoxyphenyl)benzene-1,4-diamine (PubChem CID 139142308) has the molecular formula C40H37N3O4 and a molecular weight of 623.75 g/mol. Its IUPAC name is 1-N-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-N,4-N-bis(4-methoxyphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-N,4-N-bis(4-methoxyphenyl)benzene-1,4-diamine
PubChem CID139142308
Molecular FormulaC40H37N3O4
Molecular Weight623.75 g/mol
Exact Mass623.28
IUPAC Name1-N-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-N,4-N-bis(4-methoxyphenyl)benzene-1,4-diamine
SMILESCOc1ccc(N(c2ccc(Nc3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H37N3O4/c1-44-37-21-13-33(14-22-37)42(34-15-23-38(45-2)24-16-34)31-9-5-29(6-10-31)41-30-7-11-32(12-8-30)43(35-17-25-39(46-3)26-18-35)36-19-27-40(47-4)28-20-36/h5-28,41H,1-4H3
InChIKeyIXYDIPHEOBJURH-UHFFFAOYSA-N
XLogP10.40
TPSA55.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.75
LogP ≤ 510.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-N,4-N-bis(4-methoxyphenyl)benzene-1,4-diamine?
The IUPAC name of 1-N-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-N,4-N-bis(4-methoxyphenyl)benzene-1,4-diamine (CID 139142308) is 1-N-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-N,4-N-bis(4-methoxyphenyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-N,4-N-bis(4-methoxyphenyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-N,4-N-bis(4-methoxyphenyl)benzene-1,4-diamine is COc1ccc(N(c2ccc(Nc3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-N-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-N,4-N-bis(4-methoxyphenyl)benzene-1,4-diamine?
The InChIKey is IXYDIPHEOBJURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N3O4/c1-44-37-21-13-33(14-22-37)42(34-15-23-38(45-2)24-16-34)31-9-5-29(6-10-31)41-30-7-11-32(12-8-30)43(35-17-25-39(46-3)26-18-35)36-19-27-40(47-4)28-20-36/h5-28,41H,1-4H3.
What are the key properties of 1-N-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-N,4-N-bis(4-methoxyphenyl)benzene-1,4-diamine?
1-N-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-N,4-N-bis(4-methoxyphenyl)benzene-1,4-diamine has a molecular weight of 623.75 g/mol, XLogP of 10.40, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-N,4-N-bis(4-methoxyphenyl)benzene-1,4-diamine is sourced from PubChem (CID 139142308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).