3-[4-[4-(8-methoxy-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)phenyl]piperazin-1-yl]butyl-methylidyneazanium

C32H36N3O2+ — CID 174284846

IUPAC3-[4-[4-(8-methoxy-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)phenyl]piperazin-1-yl]butyl-methylidyneazanium
SMILESC#[N+]CCC(C)N1CCN(c2ccc(C3=C(c4ccccc4)CCOc4cc(OC)ccc43)cc2)CC1
InChIInChI=1S/C32H36N3O2/c1-24(15-17-33-2)34-18-20-35(21-19-34)27-11-9-26(10-12-27)32-29(25-7-5-4-6-8-25)16-22-37-31-23-28(36-3)13-14-30(31)32/h2,4-14,23-24H,15-22H2,1,3H3/q+1
InChIKeyZTJUGHUSXFJPRX-UHFFFAOYSA-N
MW494.66 g/mol
LogP6.30
Rot. Bonds7

About 3-[4-[4-(8-methoxy-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)phenyl]piperazin-1-yl]butyl-methylidyneazanium

3-[4-[4-(8-methoxy-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)phenyl]piperazin-1-yl]butyl-methylidyneazanium (PubChem CID 174284846) has the molecular formula C32H36N3O2+ and a molecular weight of 494.66 g/mol. Its IUPAC name is 3-[4-[4-(8-methoxy-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)phenyl]piperazin-1-yl]butyl-methylidyneazanium.

Molecular Properties

Compound Name3-[4-[4-(8-methoxy-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)phenyl]piperazin-1-yl]butyl-methylidyneazanium
PubChem CID174284846
Molecular FormulaC32H36N3O2+
Molecular Weight494.66 g/mol
Exact Mass494.28
IUPAC Name3-[4-[4-(8-methoxy-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)phenyl]piperazin-1-yl]butyl-methylidyneazanium
SMILESC#[N+]CCC(C)N1CCN(c2ccc(C3=C(c4ccccc4)CCOc4cc(OC)ccc43)cc2)CC1
InChIInChI=1S/C32H36N3O2/c1-24(15-17-33-2)34-18-20-35(21-19-34)27-11-9-26(10-12-27)32-29(25-7-5-4-6-8-25)16-22-37-31-23-28(36-3)13-14-30(31)32/h2,4-14,23-24H,15-22H2,1,3H3/q+1
InChIKeyZTJUGHUSXFJPRX-UHFFFAOYSA-N
XLogP6.30
TPSA29.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[8-methoxy-5-[4-(4-propan-2-ylazocan-1-yl)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol
CID 174284843
1-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenyl]-4-propan-2-ylpiperazine
CID 171637428
CID 174285585
CID 174285585
[4-[7-methoxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid;hydrochloride
CID 171637490
[6-(4-methoxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalen-2-yl]boronic acid;hydrochloride
CID 171637515
methyl 6-(4-methoxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate
CID 171637487
1-[4-[2-(2,4-difluorophenyl)-6-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]-4-propan-2-ylpiperazine
CID 171637426
1-butan-2-yl-4-(4-methoxyphenyl)piperazine;dihydrochloride
CID 20519338
4-(dimethoxymethyl)-1-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]piperidine
CID 134562587
(7Z,20Z)-12,25-dimethoxy-8,21-diphenyl-2,6,15,19-tetraoxa-7,20-diazatricyclo[20.4.0.09,14]hexacosa-1(22),7,9(14),10,12,20,23,25-octaene
CID 5385085
15-(4-methoxyphenyl)-2,5,12,18-tetraoxa-15-azatricyclo[17.4.0.06,11]tricosa-1(23),6,8,10,19,21-hexaene
CID 101382430
4-[(2R)-2-(4-phenyl-1,4-diazepan-1-yl)propyl]morpholine
CID 129398102

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(8-methoxy-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)phenyl]piperazin-1-yl]butyl-methylidyneazanium?
The IUPAC name of 3-[4-[4-(8-methoxy-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)phenyl]piperazin-1-yl]butyl-methylidyneazanium (CID 174284846) is 3-[4-[4-(8-methoxy-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)phenyl]piperazin-1-yl]butyl-methylidyneazanium.
What is the SMILES notation for 3-[4-[4-(8-methoxy-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)phenyl]piperazin-1-yl]butyl-methylidyneazanium?
The canonical SMILES for 3-[4-[4-(8-methoxy-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)phenyl]piperazin-1-yl]butyl-methylidyneazanium is C#[N+]CCC(C)N1CCN(c2ccc(C3=C(c4ccccc4)CCOc4cc(OC)ccc43)cc2)CC1.
What is the InChIKey of 3-[4-[4-(8-methoxy-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)phenyl]piperazin-1-yl]butyl-methylidyneazanium?
The InChIKey is ZTJUGHUSXFJPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N3O2/c1-24(15-17-33-2)34-18-20-35(21-19-34)27-11-9-26(10-12-27)32-29(25-7-5-4-6-8-25)16-22-37-31-23-28(36-3)13-14-30(31)32/h2,4-14,23-24H,15-22H2,1,3H3/q+1.
What are the key properties of 3-[4-[4-(8-methoxy-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)phenyl]piperazin-1-yl]butyl-methylidyneazanium?
3-[4-[4-(8-methoxy-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)phenyl]piperazin-1-yl]butyl-methylidyneazanium has a molecular weight of 494.66 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(8-methoxy-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)phenyl]piperazin-1-yl]butyl-methylidyneazanium is sourced from PubChem (CID 174284846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).