2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-ethylethanamine

C17H19ClN4 — CID 136597458

IUPAC2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-ethylethanamine
SMILESCCNCC/N=C1\Nc2cc(Cl)ccc2Nc2ccccc21
InChIInChI=1S/C17H19ClN4/c1-2-19-9-10-20-17-13-5-3-4-6-14(13)21-15-8-7-12(18)11-16(15)22-17/h3-8,11,19,21H,2,9-10H2,1H3,(H,20,22)
InChIKeyJWSXGHUHWQBNLC-UHFFFAOYSA-N
MW314.82 g/mol
LogP3.87
Rot. Bonds4

About 2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-ethylethanamine

2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-ethylethanamine (PubChem CID 136597458) has the molecular formula C17H19ClN4 and a molecular weight of 314.82 g/mol. Its IUPAC name is 2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-ethylethanamine.

Molecular Properties

Compound Name2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-ethylethanamine
PubChem CID136597458
Molecular FormulaC17H19ClN4
Molecular Weight314.82 g/mol
Exact Mass314.13
IUPAC Name2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-ethylethanamine
SMILESCCNCC/N=C1\Nc2cc(Cl)ccc2Nc2ccccc21
InChIInChI=1S/C17H19ClN4/c1-2-19-9-10-20-17-13-5-3-4-6-14(13)21-15-8-7-12(18)11-16(15)22-17/h3-8,11,19,21H,2,9-10H2,1H3,(H,20,22)
InChIKeyJWSXGHUHWQBNLC-UHFFFAOYSA-N
XLogP3.87
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-ethylethanamine?
The IUPAC name of 2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-ethylethanamine (CID 136597458) is 2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-ethylethanamine.
What is the SMILES notation for 2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-ethylethanamine?
The canonical SMILES for 2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-ethylethanamine is CCNCC/N=C1\Nc2cc(Cl)ccc2Nc2ccccc21.
What is the InChIKey of 2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-ethylethanamine?
The InChIKey is JWSXGHUHWQBNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4/c1-2-19-9-10-20-17-13-5-3-4-6-14(13)21-15-8-7-12(18)11-16(15)22-17/h3-8,11,19,21H,2,9-10H2,1H3,(H,20,22).
What are the key properties of 2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-ethylethanamine?
2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-ethylethanamine has a molecular weight of 314.82 g/mol, XLogP of 3.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-ethylethanamine is sourced from PubChem (CID 136597458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).