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

C22H29ClN2O3 — CID 167012627

IUPAC4-[[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
SMILESC=C/C=C(\C=C\C)CNC(=O)C(=C)CCNC(=O)CO/C(C=C)=C/C(C)=C/Cl
InChIInChI=1S/C22H29ClN2O3/c1-6-9-19(10-7-2)15-25-22(27)18(5)11-12-24-21(26)16-28-20(8-3)13-17(4)14-23/h6-10,13-14H,1,3,5,11-12,15-16H2,2,4H3,(H,24,26)(H,25,27)/b10-7+,17-14+,19-9+,20-13+
InChIKeyVKXDEUYDOHRNRI-ZJSFOEDLSA-N
MW404.94 g/mol
LogP4.08
Rot. Bonds13

About 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

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 (PubChem CID 167012627) has the molecular formula C22H29ClN2O3 and a molecular weight of 404.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID167012627
Molecular FormulaC22H29ClN2O3
Molecular Weight404.94 g/mol
Exact Mass404.19
IUPAC Name4-[[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
SMILESC=C/C=C(\C=C\C)CNC(=O)C(=C)CCNC(=O)CO/C(C=C)=C/C(C)=C/Cl
InChIInChI=1S/C22H29ClN2O3/c1-6-9-19(10-7-2)15-25-22(27)18(5)11-12-24-21(26)16-28-20(8-3)13-17(4)14-23/h6-10,13-14H,1,3,5,11-12,15-16H2,2,4H3,(H,24,26)(H,25,27)/b10-7+,17-14+,19-9+,20-13+
InChIKeyVKXDEUYDOHRNRI-ZJSFOEDLSA-N
XLogP4.08
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 54.08
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'}

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Related Compounds

2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-propylacetamide
CID 170000286
4-[[2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxyacetyl]amino]-2-methylidene-N-(pyridazin-3-ylmethyl)butanamide
CID 167012299
N-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]prop-2-enamide
CID 145160973
2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxy-N-(4-methylhex-5-enyl)acetamide
CID 170086023
N-[4-[[2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxyacetyl]amino]but-1-en-2-yl]-5-methylpyridine-3-carboxamide
CID 170000937
ethane;N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-N'-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]ethane-1,2-diamine
CID 144617318
(2E)-N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienamide
CID 146639818
4-[[2-[(1E,3E)-4-chloro-5-methylhexa-1,3,5-trienoxy]acetyl]amino]-2-methylidene-N-prop-1-en-2-ylbutanamide
CID 167013080
methyl N-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamate
CID 154661224
N'-tert-butyl-N-[2-[2-[3-[2-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxoethoxy]ethylamino]propoxy]ethoxy]ethyl]pentanediamide
CID 156645991
(2Z,4E,6E,8E)-9-[6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-4-ethyl-2-oxohexoxy]-4-ethylideneundeca-2,6,8,10-tetraen-5-one
CID 167560480
N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]hept-6-enyl]acetamide
CID 144874537

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C(\C=C\C)CNC(=O)C(=C)CCNC(=O)CO/C(C=C)=C/C(C)=C/Cl.
What is the InChIKey of 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?
The InChIKey is VKXDEUYDOHRNRI-ZJSFOEDLSA-N. The full InChI is InChI=1S/C22H29ClN2O3/c1-6-9-19(10-7-2)15-25-22(27)18(5)11-12-24-21(26)16-28-20(8-3)13-17(4)14-23/h6-10,13-14H,1,3,5,11-12,15-16H2,2,4H3,(H,24,26)(H,25,27)/b10-7+,17-14+,19-9+,20-13+.
What are the key properties of 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?
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 has a molecular weight of 404.94 g/mol, XLogP of 4.08, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167012627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).