2-N-[4-[1-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)ethenylamino]butyl]hex-1-ene-2,5-diamine

C25H35ClN4 — CID 129028919

IUPAC2-N-[4-[1-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)ethenylamino]butyl]hex-1-ene-2,5-diamine
SMILESC=C(CCC(C)N)NCCCCNC(=C)c1ccc2c(Cl)c3c(nc2c1)CCCC3
InChIInChI=1S/C25H35ClN4/c1-17(27)10-11-18(2)28-14-6-7-15-29-19(3)20-12-13-22-24(16-20)30-23-9-5-4-8-21(23)25(22)26/h12-13,16-17,28-29H,2-11,14-15,27H2,1H3
InChIKeyLLVJFQCTOPFAGC-UHFFFAOYSA-N
MW427.04 g/mol
LogP5.34
Rot. Bonds11

About 2-N-[4-[1-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)ethenylamino]butyl]hex-1-ene-2,5-diamine

2-N-[4-[1-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)ethenylamino]butyl]hex-1-ene-2,5-diamine (PubChem CID 129028919) has the molecular formula C25H35ClN4 and a molecular weight of 427.04 g/mol. Its IUPAC name is 2-N-[4-[1-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)ethenylamino]butyl]hex-1-ene-2,5-diamine.

Molecular Properties

Compound Name2-N-[4-[1-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)ethenylamino]butyl]hex-1-ene-2,5-diamine
PubChem CID129028919
Molecular FormulaC25H35ClN4
Molecular Weight427.04 g/mol
Exact Mass426.26
IUPAC Name2-N-[4-[1-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)ethenylamino]butyl]hex-1-ene-2,5-diamine
SMILESC=C(CCC(C)N)NCCCCNC(=C)c1ccc2c(Cl)c3c(nc2c1)CCCC3
InChIInChI=1S/C25H35ClN4/c1-17(27)10-11-18(2)28-14-6-7-15-29-19(3)20-12-13-22-24(16-20)30-23-9-5-4-8-21(23)25(22)26/h12-13,16-17,28-29H,2-11,14-15,27H2,1H3
InChIKeyLLVJFQCTOPFAGC-UHFFFAOYSA-N
XLogP5.34
TPSA62.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.04
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[1-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)ethenylamino]butyl]hex-1-ene-2,5-diamine?
The IUPAC name of 2-N-[4-[1-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)ethenylamino]butyl]hex-1-ene-2,5-diamine (CID 129028919) is 2-N-[4-[1-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)ethenylamino]butyl]hex-1-ene-2,5-diamine.
What is the SMILES notation for 2-N-[4-[1-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)ethenylamino]butyl]hex-1-ene-2,5-diamine?
The canonical SMILES for 2-N-[4-[1-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)ethenylamino]butyl]hex-1-ene-2,5-diamine is C=C(CCC(C)N)NCCCCNC(=C)c1ccc2c(Cl)c3c(nc2c1)CCCC3.
What is the InChIKey of 2-N-[4-[1-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)ethenylamino]butyl]hex-1-ene-2,5-diamine?
The InChIKey is LLVJFQCTOPFAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN4/c1-17(27)10-11-18(2)28-14-6-7-15-29-19(3)20-12-13-22-24(16-20)30-23-9-5-4-8-21(23)25(22)26/h12-13,16-17,28-29H,2-11,14-15,27H2,1H3.
What are the key properties of 2-N-[4-[1-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)ethenylamino]butyl]hex-1-ene-2,5-diamine?
2-N-[4-[1-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)ethenylamino]butyl]hex-1-ene-2,5-diamine has a molecular weight of 427.04 g/mol, XLogP of 5.34, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[1-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)ethenylamino]butyl]hex-1-ene-2,5-diamine is sourced from PubChem (CID 129028919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).