3-chloro-N-[(1E)-3-methyl-2-(2-methylpropylideneamino)buta-1,3-dienyl]-2-prop-1-en-2-ylhexa-2,4-dienamide

C18H25ClN2O — CID 123970515

IUPAC3-chloro-N-[(1E)-3-methyl-2-(2-methylpropylideneamino)buta-1,3-dienyl]-2-prop-1-en-2-ylhexa-2,4-dienamide
SMILESC=C(C)C(C(=O)N/C=C(/N=C/C(C)C)C(=C)C)=C(Cl)C=CC
InChIInChI=1S/C18H25ClN2O/c1-8-9-15(19)17(14(6)7)18(22)21-11-16(13(4)5)20-10-12(2)3/h8-12H,4,6H2,1-3,5,7H3,(H,21,22)/b9-8?,16-11+,17-15?,20-10+
InChIKeyOHZGKOAHSZDONB-KQCZSJIBSA-N
MW320.86 g/mol
LogP4.89
Rot. Bonds7

About 3-chloro-N-[(1E)-3-methyl-2-(2-methylpropylideneamino)buta-1,3-dienyl]-2-prop-1-en-2-ylhexa-2,4-dienamide

3-chloro-N-[(1E)-3-methyl-2-(2-methylpropylideneamino)buta-1,3-dienyl]-2-prop-1-en-2-ylhexa-2,4-dienamide (PubChem CID 123970515) has the molecular formula C18H25ClN2O and a molecular weight of 320.86 g/mol. Its IUPAC name is 3-chloro-N-[(1E)-3-methyl-2-(2-methylpropylideneamino)buta-1,3-dienyl]-2-prop-1-en-2-ylhexa-2,4-dienamide.

Molecular Properties

Compound Name3-chloro-N-[(1E)-3-methyl-2-(2-methylpropylideneamino)buta-1,3-dienyl]-2-prop-1-en-2-ylhexa-2,4-dienamide
PubChem CID123970515
Molecular FormulaC18H25ClN2O
Molecular Weight320.86 g/mol
Exact Mass320.17
IUPAC Name3-chloro-N-[(1E)-3-methyl-2-(2-methylpropylideneamino)buta-1,3-dienyl]-2-prop-1-en-2-ylhexa-2,4-dienamide
SMILESC=C(C)C(C(=O)N/C=C(/N=C/C(C)C)C(=C)C)=C(Cl)C=CC
InChIInChI=1S/C18H25ClN2O/c1-8-9-15(19)17(14(6)7)18(22)21-11-16(13(4)5)20-10-12(2)3/h8-12H,4,6H2,1-3,5,7H3,(H,21,22)/b9-8?,16-11+,17-15?,20-10+
InChIKeyOHZGKOAHSZDONB-KQCZSJIBSA-N
XLogP4.89
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.86
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1E)-3-methyl-2-(2-methylpropylideneamino)buta-1,3-dienyl]-2-prop-1-en-2-ylhexa-2,4-dienamide?
The IUPAC name of 3-chloro-N-[(1E)-3-methyl-2-(2-methylpropylideneamino)buta-1,3-dienyl]-2-prop-1-en-2-ylhexa-2,4-dienamide (CID 123970515) is 3-chloro-N-[(1E)-3-methyl-2-(2-methylpropylideneamino)buta-1,3-dienyl]-2-prop-1-en-2-ylhexa-2,4-dienamide.
What is the SMILES notation for 3-chloro-N-[(1E)-3-methyl-2-(2-methylpropylideneamino)buta-1,3-dienyl]-2-prop-1-en-2-ylhexa-2,4-dienamide?
The canonical SMILES for 3-chloro-N-[(1E)-3-methyl-2-(2-methylpropylideneamino)buta-1,3-dienyl]-2-prop-1-en-2-ylhexa-2,4-dienamide is C=C(C)C(C(=O)N/C=C(/N=C/C(C)C)C(=C)C)=C(Cl)C=CC.
What is the InChIKey of 3-chloro-N-[(1E)-3-methyl-2-(2-methylpropylideneamino)buta-1,3-dienyl]-2-prop-1-en-2-ylhexa-2,4-dienamide?
The InChIKey is OHZGKOAHSZDONB-KQCZSJIBSA-N. The full InChI is InChI=1S/C18H25ClN2O/c1-8-9-15(19)17(14(6)7)18(22)21-11-16(13(4)5)20-10-12(2)3/h8-12H,4,6H2,1-3,5,7H3,(H,21,22)/b9-8?,16-11+,17-15?,20-10+.
What are the key properties of 3-chloro-N-[(1E)-3-methyl-2-(2-methylpropylideneamino)buta-1,3-dienyl]-2-prop-1-en-2-ylhexa-2,4-dienamide?
3-chloro-N-[(1E)-3-methyl-2-(2-methylpropylideneamino)buta-1,3-dienyl]-2-prop-1-en-2-ylhexa-2,4-dienamide has a molecular weight of 320.86 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1E)-3-methyl-2-(2-methylpropylideneamino)buta-1,3-dienyl]-2-prop-1-en-2-ylhexa-2,4-dienamide is sourced from PubChem (CID 123970515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).