(3Z)-N-[6-(cyclopropylmethyl)pyridazin-3-yl]-3-ethenylhexa-3,5-dienamide;N-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]-2-phenylacetamide

C29H36N6O2 — CID 144928729

IUPAC(3Z)-N-[6-(cyclopropylmethyl)pyridazin-3-yl]-3-ethenylhexa-3,5-dienamide;N-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]-2-phenylacetamide
SMILESC/C(N)=C/C=C(\N)NC(=O)Cc1ccccc1.C=C/C=C(\C=C)CC(=O)Nc1ccc(CC2CC2)nn1
InChIInChI=1S/C16H19N3O.C13H17N3O/c1-3-5-12(4-2)11-16(20)17-15-9-8-14(18-19-15)10-13-6-7-13;1-10(14)7-8-12(15)16-13(17)9-11-5-3-2-4-6-11/h3-5,8-9,13H,1-2,6-7,10-11H2,(H,17,19,20);2-8H,9,14-15H2,1H3,(H,16,17)/b12-5+;10-7-,12-8+
InChIKeyWRJSOOFHLKFDHO-YFXVUGHYSA-N
MW500.65 g/mol
LogP4.06
Rot. Bonds11

About (3Z)-N-[6-(cyclopropylmethyl)pyridazin-3-yl]-3-ethenylhexa-3,5-dienamide;N-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]-2-phenylacetamide

(3Z)-N-[6-(cyclopropylmethyl)pyridazin-3-yl]-3-ethenylhexa-3,5-dienamide;N-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]-2-phenylacetamide (PubChem CID 144928729) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is (3Z)-N-[6-(cyclopropylmethyl)pyridazin-3-yl]-3-ethenylhexa-3,5-dienamide;N-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]-2-phenylacetamide.

Molecular Properties

Compound Name(3Z)-N-[6-(cyclopropylmethyl)pyridazin-3-yl]-3-ethenylhexa-3,5-dienamide;N-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]-2-phenylacetamide
PubChem CID144928729
Molecular FormulaC29H36N6O2
Molecular Weight500.65 g/mol
Exact Mass500.29
IUPAC Name(3Z)-N-[6-(cyclopropylmethyl)pyridazin-3-yl]-3-ethenylhexa-3,5-dienamide;N-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]-2-phenylacetamide
SMILESC/C(N)=C/C=C(\N)NC(=O)Cc1ccccc1.C=C/C=C(\C=C)CC(=O)Nc1ccc(CC2CC2)nn1
InChIInChI=1S/C16H19N3O.C13H17N3O/c1-3-5-12(4-2)11-16(20)17-15-9-8-14(18-19-15)10-13-6-7-13;1-10(14)7-8-12(15)16-13(17)9-11-5-3-2-4-6-11/h3-5,8-9,13H,1-2,6-7,10-11H2,(H,17,19,20);2-8H,9,14-15H2,1H3,(H,16,17)/b12-5+;10-7-,12-8+
InChIKeyWRJSOOFHLKFDHO-YFXVUGHYSA-N
XLogP4.06
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-N-[6-(cyclopropylmethyl)pyridazin-3-yl]-3-ethenylhexa-3,5-dienamide;N-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]-2-phenylacetamide?
The IUPAC name of (3Z)-N-[6-(cyclopropylmethyl)pyridazin-3-yl]-3-ethenylhexa-3,5-dienamide;N-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]-2-phenylacetamide (CID 144928729) is (3Z)-N-[6-(cyclopropylmethyl)pyridazin-3-yl]-3-ethenylhexa-3,5-dienamide;N-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]-2-phenylacetamide.
What is the SMILES notation for (3Z)-N-[6-(cyclopropylmethyl)pyridazin-3-yl]-3-ethenylhexa-3,5-dienamide;N-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]-2-phenylacetamide?
The canonical SMILES for (3Z)-N-[6-(cyclopropylmethyl)pyridazin-3-yl]-3-ethenylhexa-3,5-dienamide;N-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]-2-phenylacetamide is C/C(N)=C/C=C(\N)NC(=O)Cc1ccccc1.C=C/C=C(\C=C)CC(=O)Nc1ccc(CC2CC2)nn1.
What is the InChIKey of (3Z)-N-[6-(cyclopropylmethyl)pyridazin-3-yl]-3-ethenylhexa-3,5-dienamide;N-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]-2-phenylacetamide?
The InChIKey is WRJSOOFHLKFDHO-YFXVUGHYSA-N. The full InChI is InChI=1S/C16H19N3O.C13H17N3O/c1-3-5-12(4-2)11-16(20)17-15-9-8-14(18-19-15)10-13-6-7-13;1-10(14)7-8-12(15)16-13(17)9-11-5-3-2-4-6-11/h3-5,8-9,13H,1-2,6-7,10-11H2,(H,17,19,20);2-8H,9,14-15H2,1H3,(H,16,17)/b12-5+;10-7-,12-8+.
What are the key properties of (3Z)-N-[6-(cyclopropylmethyl)pyridazin-3-yl]-3-ethenylhexa-3,5-dienamide;N-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]-2-phenylacetamide?
(3Z)-N-[6-(cyclopropylmethyl)pyridazin-3-yl]-3-ethenylhexa-3,5-dienamide;N-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]-2-phenylacetamide has a molecular weight of 500.65 g/mol, XLogP of 4.06, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-[6-(cyclopropylmethyl)pyridazin-3-yl]-3-ethenylhexa-3,5-dienamide;N-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]-2-phenylacetamide is sourced from PubChem (CID 144928729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).