4-[[2-[(1E,3E)-4-chloro-5-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylidene-N-prop-1-en-2-ylbutanamide

C17H23ClN2O3 — CID 167013080

IUPAC4-[[2-[(1E,3E)-4-chloro-5-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylidene-N-prop-1-en-2-ylbutanamide
SMILESC=C(C)NC(=O)C(=C)CCNC(=O)CO/C=C/C=C(/Cl)C(=C)C
InChIInChI=1S/C17H23ClN2O3/c1-12(2)15(18)7-6-10-23-11-16(21)19-9-8-14(5)17(22)20-13(3)4/h6-7,10H,1,3,5,8-9,11H2,2,4H3,(H,19,21)(H,20,22)/b10-6+,15-7+
InChIKeyNBEHMKXUJNYIQZ-NNGXMHFZSA-N
MW338.84 g/mol
LogP2.93
Rot. Bonds10

About 4-[[2-[(1E,3E)-4-chloro-5-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylidene-N-prop-1-en-2-ylbutanamide

4-[[2-[(1E,3E)-4-chloro-5-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylidene-N-prop-1-en-2-ylbutanamide (PubChem CID 167013080) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is 4-[[2-[(1E,3E)-4-chloro-5-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylidene-N-prop-1-en-2-ylbutanamide.

Molecular Properties

Compound Name4-[[2-[(1E,3E)-4-chloro-5-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylidene-N-prop-1-en-2-ylbutanamide
PubChem CID167013080
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Name4-[[2-[(1E,3E)-4-chloro-5-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylidene-N-prop-1-en-2-ylbutanamide
SMILESC=C(C)NC(=O)C(=C)CCNC(=O)CO/C=C/C=C(/Cl)C(=C)C
InChIInChI=1S/C17H23ClN2O3/c1-12(2)15(18)7-6-10-23-11-16(21)19-9-8-14(5)17(22)20-13(3)4/h6-7,10H,1,3,5,8-9,11H2,2,4H3,(H,19,21)(H,20,22)/b10-6+,15-7+
InChIKeyNBEHMKXUJNYIQZ-NNGXMHFZSA-N
XLogP2.93
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[[2-[(1E,3E)-4-chloro-5-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylidene-N-prop-1-en-2-ylbutanamide with MolForge

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Related Compounds

(2E)-N-[3-[[2-[(1E,3E)-4-chlorobuta-1,3-dienoxy]acetyl]amino]but-3-enyl]-4-methoxypenta-2,4-dienamide;ethene;fluoroethene
CID 142586327
N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide
CID 22292211
7-[3-(2-methylprop-2-enoylamino)propylamino]-7-oxoheptanoic acid
CID 118143870
2-methyl-N-[3-(octadecylamino)-3-oxopropyl]prop-2-enamide
CID 176871830
methyl 2-methylidene-4-(3-oxobutanoylamino)butanoate
CID 139434277
N-[3-(2-methylprop-2-enoylamino)propyl]hexacosa-11,13-diynamide
CID 58297943
N-[3-(2-methylprop-2-enoylamino)propyl]-10-sulfanyldecanamide
CID 118143798
4-[[2-[(3E,5E)-6-chloro-5-methylhexa-1,3,5-trien-3-yl]oxyacetyl]amino]-2-methylidene-N-[(2E)-2-[(E)-prop-1-enyl]penta-2,4-dienyl]butanamide
CID 167012627
N-[3-(ethylamino)-3-oxopropyl]-2-methylprop-2-enamide
CID 87413297
(3E,5Z)-3-chloro-2-methylhepta-1,3,5-triene;ethane
CID 145128135
4-(prop-1-en-2-ylcarbamoylamino)butanoic acid
CID 108910206
2-methylidene-5-(2-methylprop-2-enoylamino)pentanoic acid
CID 18407922

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1E,3E)-4-chloro-5-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylidene-N-prop-1-en-2-ylbutanamide?
The IUPAC name of 4-[[2-[(1E,3E)-4-chloro-5-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylidene-N-prop-1-en-2-ylbutanamide (CID 167013080) is 4-[[2-[(1E,3E)-4-chloro-5-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylidene-N-prop-1-en-2-ylbutanamide.
What is the SMILES notation for 4-[[2-[(1E,3E)-4-chloro-5-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylidene-N-prop-1-en-2-ylbutanamide?
The canonical SMILES for 4-[[2-[(1E,3E)-4-chloro-5-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylidene-N-prop-1-en-2-ylbutanamide is C=C(C)NC(=O)C(=C)CCNC(=O)CO/C=C/C=C(/Cl)C(=C)C.
What is the InChIKey of 4-[[2-[(1E,3E)-4-chloro-5-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylidene-N-prop-1-en-2-ylbutanamide?
The InChIKey is NBEHMKXUJNYIQZ-NNGXMHFZSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-12(2)15(18)7-6-10-23-11-16(21)19-9-8-14(5)17(22)20-13(3)4/h6-7,10H,1,3,5,8-9,11H2,2,4H3,(H,19,21)(H,20,22)/b10-6+,15-7+.
What are the key properties of 4-[[2-[(1E,3E)-4-chloro-5-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylidene-N-prop-1-en-2-ylbutanamide?
4-[[2-[(1E,3E)-4-chloro-5-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylidene-N-prop-1-en-2-ylbutanamide has a molecular weight of 338.84 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1E,3E)-4-chloro-5-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylidene-N-prop-1-en-2-ylbutanamide is sourced from PubChem (CID 167013080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).