N-[(4-phenylmethoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)aniline

C30H31N3O — CID 3061257

IUPACN-[(4-phenylmethoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)aniline
SMILESc1ccc(COc2ccc(CNc3ccc(N4CCN(c5ccccc5)CC4)cc3)cc2)cc1
InChIInChI=1S/C30H31N3O/c1-3-7-26(8-4-1)24-34-30-17-11-25(12-18-30)23-31-27-13-15-29(16-14-27)33-21-19-32(20-22-33)28-9-5-2-6-10-28/h1-18,31H,19-24H2
InChIKeyBFRFWVQATCVQGZ-UHFFFAOYSA-N
MW449.60 g/mol
LogP6.20
Rot. Bonds8

About N-[(4-phenylmethoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)aniline

N-[(4-phenylmethoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)aniline (PubChem CID 3061257) has the molecular formula C30H31N3O and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[(4-phenylmethoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)aniline.

Molecular Properties

Compound NameN-[(4-phenylmethoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)aniline
PubChem CID3061257
Molecular FormulaC30H31N3O
Molecular Weight449.60 g/mol
Exact Mass449.25
IUPAC NameN-[(4-phenylmethoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)aniline
SMILESc1ccc(COc2ccc(CNc3ccc(N4CCN(c5ccccc5)CC4)cc3)cc2)cc1
InChIInChI=1S/C30H31N3O/c1-3-7-26(8-4-1)24-34-30-17-11-25(12-18-30)23-31-27-13-15-29(16-14-27)33-21-19-32(20-22-33)28-9-5-2-6-10-28/h1-18,31H,19-24H2
InChIKeyBFRFWVQATCVQGZ-UHFFFAOYSA-N
XLogP6.20
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-phenylmethoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)aniline?
The IUPAC name of N-[(4-phenylmethoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)aniline (CID 3061257) is N-[(4-phenylmethoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)aniline.
What is the SMILES notation for N-[(4-phenylmethoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)aniline?
The canonical SMILES for N-[(4-phenylmethoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)aniline is c1ccc(COc2ccc(CNc3ccc(N4CCN(c5ccccc5)CC4)cc3)cc2)cc1.
What is the InChIKey of N-[(4-phenylmethoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)aniline?
The InChIKey is BFRFWVQATCVQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O/c1-3-7-26(8-4-1)24-34-30-17-11-25(12-18-30)23-31-27-13-15-29(16-14-27)33-21-19-32(20-22-33)28-9-5-2-6-10-28/h1-18,31H,19-24H2.
What are the key properties of N-[(4-phenylmethoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)aniline?
N-[(4-phenylmethoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)aniline has a molecular weight of 449.60 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenylmethoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)aniline is sourced from PubChem (CID 3061257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).