2-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl]guanidine

C22H28ClN5S — CID 50851943

IUPAC2-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl]guanidine
SMILESNC(N)=NCCCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C22H28ClN5S/c23-17-6-7-21-18(15-17)19(14-16-4-1-2-5-20(16)29-21)28-12-10-27(11-13-28)9-3-8-26-22(24)25/h1-2,4-7,15,19H,3,8-14H2,(H4,24,25,26)
InChIKeyPWBJRWSFIGVHCH-UHFFFAOYSA-N
MW430.02 g/mol
LogP3.37
Rot. Bonds5

About 2-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl]guanidine

2-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl]guanidine (PubChem CID 50851943) has the molecular formula C22H28ClN5S and a molecular weight of 430.02 g/mol. Its IUPAC name is 2-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl]guanidine
PubChem CID50851943
Molecular FormulaC22H28ClN5S
Molecular Weight430.02 g/mol
Exact Mass429.18
IUPAC Name2-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl]guanidine
SMILESNC(N)=NCCCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C22H28ClN5S/c23-17-6-7-21-18(15-17)19(14-16-4-1-2-5-20(16)29-21)28-12-10-27(11-13-28)9-3-8-26-22(24)25/h1-2,4-7,15,19H,3,8-14H2,(H4,24,25,26)
InChIKeyPWBJRWSFIGVHCH-UHFFFAOYSA-N
XLogP3.37
TPSA70.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.02
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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]propyl]guanidine?
The IUPAC name of 2-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl]guanidine (CID 50851943) is 2-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl]guanidine is NC(N)=NCCCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of 2-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl]guanidine?
The InChIKey is PWBJRWSFIGVHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5S/c23-17-6-7-21-18(15-17)19(14-16-4-1-2-5-20(16)29-21)28-12-10-27(11-13-28)9-3-8-26-22(24)25/h1-2,4-7,15,19H,3,8-14H2,(H4,24,25,26).
What are the key properties of 2-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl]guanidine?
2-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl]guanidine has a molecular weight of 430.02 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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]propyl]guanidine is sourced from PubChem (CID 50851943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).