(3E,5E,6Z)-8-chloro-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)octa-1,3,6-triene-3,6-diamine

C17H27ClN4O — CID 145062148

IUPAC(3E,5E,6Z)-8-chloro-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)octa-1,3,6-triene-3,6-diamine
SMILES[H]/N=C/C(=C)/C(=C\C(=C/C)\C(N)=C\CCl)NCCN1CCOCC1
InChIInChI=1S/C17H27ClN4O/c1-3-15(16(20)4-5-18)12-17(14(2)13-19)21-6-7-22-8-10-23-11-9-22/h3-4,12-13,19,21H,2,5-11,20H2,1H3/b15-3+,16-4-,17-12+,19-13+
InChIKeyWHYUMNQXBYZAGY-SXEZUFMRSA-N
MW338.88 g/mol
LogP2.03
Rot. Bonds9

About (3E,5E,6Z)-8-chloro-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)octa-1,3,6-triene-3,6-diamine

(3E,5E,6Z)-8-chloro-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)octa-1,3,6-triene-3,6-diamine (PubChem CID 145062148) has the molecular formula C17H27ClN4O and a molecular weight of 338.88 g/mol. Its IUPAC name is (3E,5E,6Z)-8-chloro-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)octa-1,3,6-triene-3,6-diamine.

Molecular Properties

Compound Name(3E,5E,6Z)-8-chloro-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)octa-1,3,6-triene-3,6-diamine
PubChem CID145062148
Molecular FormulaC17H27ClN4O
Molecular Weight338.88 g/mol
Exact Mass338.19
IUPAC Name(3E,5E,6Z)-8-chloro-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)octa-1,3,6-triene-3,6-diamine
SMILES[H]/N=C/C(=C)/C(=C\C(=C/C)\C(N)=C\CCl)NCCN1CCOCC1
InChIInChI=1S/C17H27ClN4O/c1-3-15(16(20)4-5-18)12-17(14(2)13-19)21-6-7-22-8-10-23-11-9-22/h3-4,12-13,19,21H,2,5-11,20H2,1H3/b15-3+,16-4-,17-12+,19-13+
InChIKeyWHYUMNQXBYZAGY-SXEZUFMRSA-N
XLogP2.03
TPSA74.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E,5E,6Z)-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)nona-1,3,6-triene-3,6-diamine
CID 145062250
(E)-N-tert-butylsulfanyl-1-(6-chloro-3-morpholin-4-yl-1,2-dihydropyridin-2-yl)methanimine;ethane
CID 155744982

Frequently Asked Questions

What is the IUPAC name of (3E,5E,6Z)-8-chloro-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)octa-1,3,6-triene-3,6-diamine?
The IUPAC name of (3E,5E,6Z)-8-chloro-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)octa-1,3,6-triene-3,6-diamine (CID 145062148) is (3E,5E,6Z)-8-chloro-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)octa-1,3,6-triene-3,6-diamine.
What is the SMILES notation for (3E,5E,6Z)-8-chloro-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)octa-1,3,6-triene-3,6-diamine?
The canonical SMILES for (3E,5E,6Z)-8-chloro-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)octa-1,3,6-triene-3,6-diamine is [H]/N=C/C(=C)/C(=C\C(=C/C)\C(N)=C\CCl)NCCN1CCOCC1.
What is the InChIKey of (3E,5E,6Z)-8-chloro-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)octa-1,3,6-triene-3,6-diamine?
The InChIKey is WHYUMNQXBYZAGY-SXEZUFMRSA-N. The full InChI is InChI=1S/C17H27ClN4O/c1-3-15(16(20)4-5-18)12-17(14(2)13-19)21-6-7-22-8-10-23-11-9-22/h3-4,12-13,19,21H,2,5-11,20H2,1H3/b15-3+,16-4-,17-12+,19-13+.
What are the key properties of (3E,5E,6Z)-8-chloro-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)octa-1,3,6-triene-3,6-diamine?
(3E,5E,6Z)-8-chloro-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)octa-1,3,6-triene-3,6-diamine has a molecular weight of 338.88 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,6Z)-8-chloro-5-ethylidene-2-methanimidoyl-3-N-(2-morpholin-4-ylethyl)octa-1,3,6-triene-3,6-diamine is sourced from PubChem (CID 145062148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).