(3E)-3-(3-chlorophenyl)buta-1,3-diene-1,1,4-triamine;1-morpholin-4-ylprop-2-en-1-one

C17H23ClN4O2 — CID 171499365

IUPAC(3E)-3-(3-chlorophenyl)buta-1,3-diene-1,1,4-triamine;1-morpholin-4-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCOCC1.N/C=C(\C=C(N)N)c1cccc(Cl)c1
InChIInChI=1S/C10H12ClN3.C7H11NO2/c11-9-3-1-2-7(4-9)8(6-12)5-10(13)14;1-2-7(9)8-3-5-10-6-4-8/h1-6H,12-14H2;2H,1,3-6H2/b8-6+;
InChIKeyWATJXVRTVYEVCW-WVLIHFOGSA-N
MW350.85 g/mol
LogP1.43
Rot. Bonds3

About (3E)-3-(3-chlorophenyl)buta-1,3-diene-1,1,4-triamine;1-morpholin-4-ylprop-2-en-1-one

(3E)-3-(3-chlorophenyl)buta-1,3-diene-1,1,4-triamine;1-morpholin-4-ylprop-2-en-1-one (PubChem CID 171499365) has the molecular formula C17H23ClN4O2 and a molecular weight of 350.85 g/mol. Its IUPAC name is (3E)-3-(3-chlorophenyl)buta-1,3-diene-1,1,4-triamine;1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(3E)-3-(3-chlorophenyl)buta-1,3-diene-1,1,4-triamine;1-morpholin-4-ylprop-2-en-1-one
PubChem CID171499365
Molecular FormulaC17H23ClN4O2
Molecular Weight350.85 g/mol
Exact Mass350.15
IUPAC Name(3E)-3-(3-chlorophenyl)buta-1,3-diene-1,1,4-triamine;1-morpholin-4-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCOCC1.N/C=C(\C=C(N)N)c1cccc(Cl)c1
InChIInChI=1S/C10H12ClN3.C7H11NO2/c11-9-3-1-2-7(4-9)8(6-12)5-10(13)14;1-2-7(9)8-3-5-10-6-4-8/h1-6H,12-14H2;2H,1,3-6H2/b8-6+;
InChIKeyWATJXVRTVYEVCW-WVLIHFOGSA-N
XLogP1.43
TPSA107.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-N'-(1-aminoethenyl)-1-(3-chlorophenyl)ethene-1,2-diamine;1-morpholin-4-ylprop-2-en-1-one
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N-[2-(3-chlorophenyl)pyrimidin-4-yl]acetamide;1-morpholin-4-ylprop-2-en-1-one
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[1-(3-chlorobenzoyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 38490514
but-2-enedioic acid;1-morpholin-4-ylprop-2-en-1-one
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CID 3092687
1-(3-chlorophenyl)-2-(1,4-oxazepan-4-yl)ethanone
CID 62973972
1-(3-chlorophenyl)ethenamine
CID 144912576
(2E)-2-[(3-chlorophenyl)hydrazinylidene]-3-morpholin-4-yl-3-oxopropanethioamide
CID 6532729
[4-[3-(3-chlorophenyl)propyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 110413923
(Z)-3-(2,6-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 2169518

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(3-chlorophenyl)buta-1,3-diene-1,1,4-triamine;1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of (3E)-3-(3-chlorophenyl)buta-1,3-diene-1,1,4-triamine;1-morpholin-4-ylprop-2-en-1-one (CID 171499365) is (3E)-3-(3-chlorophenyl)buta-1,3-diene-1,1,4-triamine;1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for (3E)-3-(3-chlorophenyl)buta-1,3-diene-1,1,4-triamine;1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for (3E)-3-(3-chlorophenyl)buta-1,3-diene-1,1,4-triamine;1-morpholin-4-ylprop-2-en-1-one is C=CC(=O)N1CCOCC1.N/C=C(\C=C(N)N)c1cccc(Cl)c1.
What is the InChIKey of (3E)-3-(3-chlorophenyl)buta-1,3-diene-1,1,4-triamine;1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is WATJXVRTVYEVCW-WVLIHFOGSA-N. The full InChI is InChI=1S/C10H12ClN3.C7H11NO2/c11-9-3-1-2-7(4-9)8(6-12)5-10(13)14;1-2-7(9)8-3-5-10-6-4-8/h1-6H,12-14H2;2H,1,3-6H2/b8-6+;.
What are the key properties of (3E)-3-(3-chlorophenyl)buta-1,3-diene-1,1,4-triamine;1-morpholin-4-ylprop-2-en-1-one?
(3E)-3-(3-chlorophenyl)buta-1,3-diene-1,1,4-triamine;1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 350.85 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(3-chlorophenyl)buta-1,3-diene-1,1,4-triamine;1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 171499365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).