tert-butyl 4-[[3-(3-methoxy-4-phenylmethoxyphenyl)phenyl]methyl]piperazine-1-carboxylate

C30H36N2O4 — CID 171675504

IUPACtert-butyl 4-[[3-(3-methoxy-4-phenylmethoxyphenyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCOc1cc(-c2cccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c2)ccc1OCc1ccccc1
InChIInChI=1S/C30H36N2O4/c1-30(2,3)36-29(33)32-17-15-31(16-18-32)21-24-11-8-12-25(19-24)26-13-14-27(28(20-26)34-4)35-22-23-9-6-5-7-10-23/h5-14,19-20H,15-18,21-22H2,1-4H3
InChIKeyWGMQCLKKOHBWGE-UHFFFAOYSA-N
MW488.63 g/mol
LogP5.99
Rot. Bonds7

About tert-butyl 4-[[3-(3-methoxy-4-phenylmethoxyphenyl)phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-(3-methoxy-4-phenylmethoxyphenyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 171675504) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is tert-butyl 4-[[3-(3-methoxy-4-phenylmethoxyphenyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(3-methoxy-4-phenylmethoxyphenyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID171675504
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Nametert-butyl 4-[[3-(3-methoxy-4-phenylmethoxyphenyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCOc1cc(-c2cccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c2)ccc1OCc1ccccc1
InChIInChI=1S/C30H36N2O4/c1-30(2,3)36-29(33)32-17-15-31(16-18-32)21-24-11-8-12-25(19-24)26-13-14-27(28(20-26)34-4)35-22-23-9-6-5-7-10-23/h5-14,19-20H,15-18,21-22H2,1-4H3
InChIKeyWGMQCLKKOHBWGE-UHFFFAOYSA-N
XLogP5.99
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[3-(3-methoxy-4-phenylmethoxyphenyl)phenyl]methyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[[3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]methyl]piperazine-1-carboxylate
CID 171675527
tert-butyl 4-[[7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]piperazine-1-carboxylate
CID 126660442
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833
tert-butyl 4-[(3-methoxy-4-phenylmethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 66587122
furan-2-yl-[4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 23793021
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid
CID 23724207
2-[3-(4-methoxy-3-phenylmethoxyphenyl)phenyl]acetic acid
CID 22930517
tert-butyl 6-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate
CID 171675493
[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609723

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(3-methoxy-4-phenylmethoxyphenyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(3-methoxy-4-phenylmethoxyphenyl)phenyl]methyl]piperazine-1-carboxylate (CID 171675504) is tert-butyl 4-[[3-(3-methoxy-4-phenylmethoxyphenyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(3-methoxy-4-phenylmethoxyphenyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(3-methoxy-4-phenylmethoxyphenyl)phenyl]methyl]piperazine-1-carboxylate is COc1cc(-c2cccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c2)ccc1OCc1ccccc1.
What is the InChIKey of tert-butyl 4-[[3-(3-methoxy-4-phenylmethoxyphenyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is WGMQCLKKOHBWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-30(2,3)36-29(33)32-17-15-31(16-18-32)21-24-11-8-12-25(19-24)26-13-14-27(28(20-26)34-4)35-22-23-9-6-5-7-10-23/h5-14,19-20H,15-18,21-22H2,1-4H3.
What are the key properties of tert-butyl 4-[[3-(3-methoxy-4-phenylmethoxyphenyl)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[3-(3-methoxy-4-phenylmethoxyphenyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 488.63 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(3-methoxy-4-phenylmethoxyphenyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 171675504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).