N-benzyl-1-[1-(4-phenoxyphenyl)tetrazol-5-yl]-1-(3,4,5-trimethoxyphenyl)methanamine

C30H29N5O4 — CID 102263414

IUPACN-benzyl-1-[1-(4-phenoxyphenyl)tetrazol-5-yl]-1-(3,4,5-trimethoxyphenyl)methanamine
SMILESCOc1cc(C(NCc2ccccc2)c2nnnn2-c2ccc(Oc3ccccc3)cc2)cc(OC)c1OC
InChIInChI=1S/C30H29N5O4/c1-36-26-18-22(19-27(37-2)29(26)38-3)28(31-20-21-10-6-4-7-11-21)30-32-33-34-35(30)23-14-16-25(17-15-23)39-24-12-8-5-9-13-24/h4-19,28,31H,20H2,1-3H3
InChIKeyYAIWPUHYPAUGBU-UHFFFAOYSA-N
MW523.59 g/mol
LogP5.36
Rot. Bonds11

About N-benzyl-1-[1-(4-phenoxyphenyl)tetrazol-5-yl]-1-(3,4,5-trimethoxyphenyl)methanamine

N-benzyl-1-[1-(4-phenoxyphenyl)tetrazol-5-yl]-1-(3,4,5-trimethoxyphenyl)methanamine (PubChem CID 102263414) has the molecular formula C30H29N5O4 and a molecular weight of 523.59 g/mol. Its IUPAC name is N-benzyl-1-[1-(4-phenoxyphenyl)tetrazol-5-yl]-1-(3,4,5-trimethoxyphenyl)methanamine.

Molecular Properties

Compound NameN-benzyl-1-[1-(4-phenoxyphenyl)tetrazol-5-yl]-1-(3,4,5-trimethoxyphenyl)methanamine
PubChem CID102263414
Molecular FormulaC30H29N5O4
Molecular Weight523.59 g/mol
Exact Mass523.22
IUPAC NameN-benzyl-1-[1-(4-phenoxyphenyl)tetrazol-5-yl]-1-(3,4,5-trimethoxyphenyl)methanamine
SMILESCOc1cc(C(NCc2ccccc2)c2nnnn2-c2ccc(Oc3ccccc3)cc2)cc(OC)c1OC
InChIInChI=1S/C30H29N5O4/c1-36-26-18-22(19-27(37-2)29(26)38-3)28(31-20-21-10-6-4-7-11-21)30-32-33-34-35(30)23-14-16-25(17-15-23)39-24-12-8-5-9-13-24/h4-19,28,31H,20H2,1-3H3
InChIKeyYAIWPUHYPAUGBU-UHFFFAOYSA-N
XLogP5.36
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[1-(4-phenoxyphenyl)tetrazol-5-yl]-1-(3,4,5-trimethoxyphenyl)methanamine?
The IUPAC name of N-benzyl-1-[1-(4-phenoxyphenyl)tetrazol-5-yl]-1-(3,4,5-trimethoxyphenyl)methanamine (CID 102263414) is N-benzyl-1-[1-(4-phenoxyphenyl)tetrazol-5-yl]-1-(3,4,5-trimethoxyphenyl)methanamine.
What is the SMILES notation for N-benzyl-1-[1-(4-phenoxyphenyl)tetrazol-5-yl]-1-(3,4,5-trimethoxyphenyl)methanamine?
The canonical SMILES for N-benzyl-1-[1-(4-phenoxyphenyl)tetrazol-5-yl]-1-(3,4,5-trimethoxyphenyl)methanamine is COc1cc(C(NCc2ccccc2)c2nnnn2-c2ccc(Oc3ccccc3)cc2)cc(OC)c1OC.
What is the InChIKey of N-benzyl-1-[1-(4-phenoxyphenyl)tetrazol-5-yl]-1-(3,4,5-trimethoxyphenyl)methanamine?
The InChIKey is YAIWPUHYPAUGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4/c1-36-26-18-22(19-27(37-2)29(26)38-3)28(31-20-21-10-6-4-7-11-21)30-32-33-34-35(30)23-14-16-25(17-15-23)39-24-12-8-5-9-13-24/h4-19,28,31H,20H2,1-3H3.
What are the key properties of N-benzyl-1-[1-(4-phenoxyphenyl)tetrazol-5-yl]-1-(3,4,5-trimethoxyphenyl)methanamine?
N-benzyl-1-[1-(4-phenoxyphenyl)tetrazol-5-yl]-1-(3,4,5-trimethoxyphenyl)methanamine has a molecular weight of 523.59 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[1-(4-phenoxyphenyl)tetrazol-5-yl]-1-(3,4,5-trimethoxyphenyl)methanamine is sourced from PubChem (CID 102263414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).