N-[4-[3,3-bis(3-methoxyphenyl)butyl]phenyl]-3-methoxy-N-phenylaniline

C37H37NO3 — CID 20580199

IUPACN-[4-[3,3-bis(3-methoxyphenyl)butyl]phenyl]-3-methoxy-N-phenylaniline
SMILESCOc1cccc(N(c2ccccc2)c2ccc(CCC(C)(c3cccc(OC)c3)c3cccc(OC)c3)cc2)c1
InChIInChI=1S/C37H37NO3/c1-37(29-11-8-16-34(25-29)39-2,30-12-9-17-35(26-30)40-3)24-23-28-19-21-32(22-20-28)38(31-13-6-5-7-14-31)33-15-10-18-36(27-33)41-4/h5-22,25-27H,23-24H2,1-4H3
InChIKeyLJWNNSHVXYRQEG-UHFFFAOYSA-N
MW543.71 g/mol
LogP9.12
Rot. Bonds11

About N-[4-[3,3-bis(3-methoxyphenyl)butyl]phenyl]-3-methoxy-N-phenylaniline

N-[4-[3,3-bis(3-methoxyphenyl)butyl]phenyl]-3-methoxy-N-phenylaniline (PubChem CID 20580199) has the molecular formula C37H37NO3 and a molecular weight of 543.71 g/mol. Its IUPAC name is N-[4-[3,3-bis(3-methoxyphenyl)butyl]phenyl]-3-methoxy-N-phenylaniline.

Molecular Properties

Compound NameN-[4-[3,3-bis(3-methoxyphenyl)butyl]phenyl]-3-methoxy-N-phenylaniline
PubChem CID20580199
Molecular FormulaC37H37NO3
Molecular Weight543.71 g/mol
Exact Mass543.28
IUPAC NameN-[4-[3,3-bis(3-methoxyphenyl)butyl]phenyl]-3-methoxy-N-phenylaniline
SMILESCOc1cccc(N(c2ccccc2)c2ccc(CCC(C)(c3cccc(OC)c3)c3cccc(OC)c3)cc2)c1
InChIInChI=1S/C37H37NO3/c1-37(29-11-8-16-34(25-29)39-2,30-12-9-17-35(26-30)40-3)24-23-28-19-21-32(22-20-28)38(31-13-6-5-7-14-31)33-15-10-18-36(27-33)41-4/h5-22,25-27H,23-24H2,1-4H3
InChIKeyLJWNNSHVXYRQEG-UHFFFAOYSA-N
XLogP9.12
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-hydroxyphenyl)-4-[4-(4-methoxy-N-(3-methoxyphenyl)anilino)phenyl]butan-2-yl]phenol
CID 20580176
1-N,1-N,4-N,4-N-tetrakis(3-methoxyphenyl)benzene-1,4-diamine
CID 22900292
N-[4-[bis[4-(N-(3-methoxyphenyl)anilino)phenyl]methyl]phenyl]-3-methoxy-N-phenylaniline
CID 58939356
3-methoxy-N-(3-methoxyphenyl)-N-(4-methylphenyl)aniline
CID 23399554
4-(3-methoxy-N-(3-methoxyphenyl)anilino)benzoic acid
CID 139957869
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine;3-methoxy-N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]-N-phenylaniline;N-[4-[4-(N-(4-methoxyphenyl)anilino)phenyl]phenyl]-4-methyl-N-phenylaniline;hydrate
CID 161136163
3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]anilino]phenyl]anilino)benzaldehyde
CID 126595640
3-methoxy-N-[4-[2-[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]-N-(3-methoxyphenyl)aniline
CID 18996817
4-(3-methoxyphenyl)-N,N-diphenylaniline
CID 175141155
3-chloro-1-(3-methoxyphenyl)-1-phenylpropan-1-ol
CID 116696320
1-N,3-N-bis(3-methoxyphenyl)-1-N,3-N-bis(4-methylphenyl)-5-phenylbenzene-1,3-diamine
CID 54275542
1-N,4-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 132507926

Frequently Asked Questions

What is the IUPAC name of N-[4-[3,3-bis(3-methoxyphenyl)butyl]phenyl]-3-methoxy-N-phenylaniline?
The IUPAC name of N-[4-[3,3-bis(3-methoxyphenyl)butyl]phenyl]-3-methoxy-N-phenylaniline (CID 20580199) is N-[4-[3,3-bis(3-methoxyphenyl)butyl]phenyl]-3-methoxy-N-phenylaniline.
What is the SMILES notation for N-[4-[3,3-bis(3-methoxyphenyl)butyl]phenyl]-3-methoxy-N-phenylaniline?
The canonical SMILES for N-[4-[3,3-bis(3-methoxyphenyl)butyl]phenyl]-3-methoxy-N-phenylaniline is COc1cccc(N(c2ccccc2)c2ccc(CCC(C)(c3cccc(OC)c3)c3cccc(OC)c3)cc2)c1.
What is the InChIKey of N-[4-[3,3-bis(3-methoxyphenyl)butyl]phenyl]-3-methoxy-N-phenylaniline?
The InChIKey is LJWNNSHVXYRQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37NO3/c1-37(29-11-8-16-34(25-29)39-2,30-12-9-17-35(26-30)40-3)24-23-28-19-21-32(22-20-28)38(31-13-6-5-7-14-31)33-15-10-18-36(27-33)41-4/h5-22,25-27H,23-24H2,1-4H3.
What are the key properties of N-[4-[3,3-bis(3-methoxyphenyl)butyl]phenyl]-3-methoxy-N-phenylaniline?
N-[4-[3,3-bis(3-methoxyphenyl)butyl]phenyl]-3-methoxy-N-phenylaniline has a molecular weight of 543.71 g/mol, XLogP of 9.12, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,3-bis(3-methoxyphenyl)butyl]phenyl]-3-methoxy-N-phenylaniline is sourced from PubChem (CID 20580199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).