1-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]piperazine

C28H29BrN2O2 — CID 177318989

IUPAC1-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]piperazine
SMILESCOc1cc(N2CCNCC2)ccc1C1=C(Br)CCc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C28H29BrN2O2/c1-32-27-18-22(31-15-13-30-14-16-31)8-10-25(27)28-24-11-9-23(17-21(24)7-12-26(28)29)33-19-20-5-3-2-4-6-20/h2-6,8-11,17-18,30H,7,12-16,19H2,1H3
InChIKeyMPTIBWPVQSGAJA-UHFFFAOYSA-N
MW505.46 g/mol
LogP5.78
Rot. Bonds6

About 1-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]piperazine

1-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]piperazine (PubChem CID 177318989) has the molecular formula C28H29BrN2O2 and a molecular weight of 505.46 g/mol. Its IUPAC name is 1-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]piperazine.

Molecular Properties

Compound Name1-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]piperazine
PubChem CID177318989
Molecular FormulaC28H29BrN2O2
Molecular Weight505.46 g/mol
Exact Mass504.14
IUPAC Name1-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]piperazine
SMILESCOc1cc(N2CCNCC2)ccc1C1=C(Br)CCc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C28H29BrN2O2/c1-32-27-18-22(31-15-13-30-14-16-31)8-10-25(27)28-24-11-9-23(17-21(24)7-12-26(28)29)33-19-20-5-3-2-4-6-20/h2-6,8-11,17-18,30H,7,12-16,19H2,1H3
InChIKeyMPTIBWPVQSGAJA-UHFFFAOYSA-N
XLogP5.78
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.46
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

7-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]-2-(dimethoxymethyl)-7-azaspiro[3.5]nonane
CID 170729147
3-bromo-4-(4-methoxysulfanylphenyl)-7-phenylmethoxy-1,2-dihydronaphthalene
CID 134579928
4-(dimethoxymethyl)-1-[4-(2-methyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]piperidine
CID 170706291
4-(dimethoxymethyl)-1-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]piperidine
CID 134562587
tert-butyl N-methylcarbamate;ethane;3-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]-3,9-diazaspiro[5.5]undecane
CID 164923137
4-[1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-phenylmethoxy-3,4-dihydronaphthalen-2-yl]pyridine
CID 170706322
2-methoxy-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-4-one
CID 122641879
2-(2-methoxy-4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine
CID 126619037
2-[1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-phenylmethoxy-3,4-dihydronaphthalen-2-yl]pyridine
CID 170706594
1-[2-[4-(2-bromo-6-methoxy-7-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenoxy]ethyl]pyrrole
CID 141041248
1-(3,4-dimethoxyphenyl)piperazine;dihydrochloride
CID 22625407
2-methoxy-4-piperazin-1-ylbenzoic acid
CID 84699390

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]piperazine?
The IUPAC name of 1-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]piperazine (CID 177318989) is 1-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]piperazine.
What is the SMILES notation for 1-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]piperazine?
The canonical SMILES for 1-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]piperazine is COc1cc(N2CCNCC2)ccc1C1=C(Br)CCc2cc(OCc3ccccc3)ccc21.
What is the InChIKey of 1-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]piperazine?
The InChIKey is MPTIBWPVQSGAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN2O2/c1-32-27-18-22(31-15-13-30-14-16-31)8-10-25(27)28-24-11-9-23(17-21(24)7-12-26(28)29)33-19-20-5-3-2-4-6-20/h2-6,8-11,17-18,30H,7,12-16,19H2,1H3.
What are the key properties of 1-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]piperazine?
1-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]piperazine has a molecular weight of 505.46 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]piperazine is sourced from PubChem (CID 177318989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).