2-[3-[[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenoxy]-N,N-dimethylethanamine

C29H33ClN4OS — CID 3070668

IUPAC2-[3-[[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cccc(C=NN2CCN(C3Cc4ccccc4Sc4ccc(Cl)cc43)CC2)c1
InChIInChI=1S/C29H33ClN4OS/c1-32(2)16-17-35-25-8-5-6-22(18-25)21-31-34-14-12-33(13-15-34)27-19-23-7-3-4-9-28(23)36-29-11-10-24(30)20-26(27)29/h3-11,18,20-21,27H,12-17,19H2,1-2H3
InChIKeyJRWQSZYMLRVPHY-UHFFFAOYSA-N
MW521.13 g/mol
LogP5.68
Rot. Bonds7

About 2-[3-[[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenoxy]-N,N-dimethylethanamine

2-[3-[[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenoxy]-N,N-dimethylethanamine (PubChem CID 3070668) has the molecular formula C29H33ClN4OS and a molecular weight of 521.13 g/mol. Its IUPAC name is 2-[3-[[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-[[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenoxy]-N,N-dimethylethanamine
PubChem CID3070668
Molecular FormulaC29H33ClN4OS
Molecular Weight521.13 g/mol
Exact Mass520.21
IUPAC Name2-[3-[[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cccc(C=NN2CCN(C3Cc4ccccc4Sc4ccc(Cl)cc43)CC2)c1
InChIInChI=1S/C29H33ClN4OS/c1-32(2)16-17-35-25-8-5-6-22(18-25)21-31-34-14-12-33(13-15-34)27-19-23-7-3-4-9-28(23)36-29-11-10-24(30)20-26(27)29/h3-11,18,20-21,27H,12-17,19H2,1-2H3
InChIKeyJRWQSZYMLRVPHY-UHFFFAOYSA-N
XLogP5.68
TPSA31.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.13
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-[[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenoxy]-N,N-dimethylethanamine (CID 3070668) is 2-[3-[[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-[[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-[[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cccc(C=NN2CCN(C3Cc4ccccc4Sc4ccc(Cl)cc43)CC2)c1.
What is the InChIKey of 2-[3-[[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is JRWQSZYMLRVPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4OS/c1-32(2)16-17-35-25-8-5-6-22(18-25)21-31-34-14-12-33(13-15-34)27-19-23-7-3-4-9-28(23)36-29-11-10-24(30)20-26(27)29/h3-11,18,20-21,27H,12-17,19H2,1-2H3.
What are the key properties of 2-[3-[[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenoxy]-N,N-dimethylethanamine?
2-[3-[[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 521.13 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 3070668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).