(2Z,3Z,5E)-3-amino-4-bromo-5-methyl-2-propylidene-6-pyridin-2-ylhepta-3,5-dienamide

C16H20BrN3O — CID 170589722

IUPAC(2Z,3Z,5E)-3-amino-4-bromo-5-methyl-2-propylidene-6-pyridin-2-ylhepta-3,5-dienamide
SMILESCC/C=C(C(N)=O)/C(N)=C(Br)\C(C)=C(/C)c1ccccn1
InChIInChI=1S/C16H20BrN3O/c1-4-7-12(16(19)21)15(18)14(17)11(3)10(2)13-8-5-6-9-20-13/h5-9H,4,18H2,1-3H3,(H2,19,21)/b11-10+,12-7-,15-14-
InChIKeyPNGFYNMDWMZOKI-FVQZGNHCSA-N
MW350.26 g/mol
LogP3.26
Rot. Bonds5

About (2Z,3Z,5E)-3-amino-4-bromo-5-methyl-2-propylidene-6-pyridin-2-ylhepta-3,5-dienamide

(2Z,3Z,5E)-3-amino-4-bromo-5-methyl-2-propylidene-6-pyridin-2-ylhepta-3,5-dienamide (PubChem CID 170589722) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is (2Z,3Z,5E)-3-amino-4-bromo-5-methyl-2-propylidene-6-pyridin-2-ylhepta-3,5-dienamide.

Molecular Properties

Compound Name(2Z,3Z,5E)-3-amino-4-bromo-5-methyl-2-propylidene-6-pyridin-2-ylhepta-3,5-dienamide
PubChem CID170589722
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name(2Z,3Z,5E)-3-amino-4-bromo-5-methyl-2-propylidene-6-pyridin-2-ylhepta-3,5-dienamide
SMILESCC/C=C(C(N)=O)/C(N)=C(Br)\C(C)=C(/C)c1ccccn1
InChIInChI=1S/C16H20BrN3O/c1-4-7-12(16(19)21)15(18)14(17)11(3)10(2)13-8-5-6-9-20-13/h5-9H,4,18H2,1-3H3,(H2,19,21)/b11-10+,12-7-,15-14-
InChIKeyPNGFYNMDWMZOKI-FVQZGNHCSA-N
XLogP3.26
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z,3Z,5E)-3-amino-4-bromo-5-methyl-2-propylidene-6-pyridin-2-ylhepta-3,5-dienamide with MolForge

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Related Compounds

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(3Z,5Z,7E)-3-methyl-7-pyridin-2-ylnona-3,5,7-trien-4-amine
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ethyl pyridine-2-carboxylate
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propan-2-one;1-pyridin-2-ylethanone
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ethane;2-[(2Z,4E)-hepta-2,4-dien-4-yl]pyridine
CID 145320713
butan-1-imine;pyridine-2-carboxamide
CID 143815208
ethyl (E)-3-pyridin-2-ylbut-2-enoate
CID 22236931
ethane;molecular hydrogen;pyridine-2-carboxamide
CID 145071770

Frequently Asked Questions

What is the IUPAC name of (2Z,3Z,5E)-3-amino-4-bromo-5-methyl-2-propylidene-6-pyridin-2-ylhepta-3,5-dienamide?
The IUPAC name of (2Z,3Z,5E)-3-amino-4-bromo-5-methyl-2-propylidene-6-pyridin-2-ylhepta-3,5-dienamide (CID 170589722) is (2Z,3Z,5E)-3-amino-4-bromo-5-methyl-2-propylidene-6-pyridin-2-ylhepta-3,5-dienamide.
What is the SMILES notation for (2Z,3Z,5E)-3-amino-4-bromo-5-methyl-2-propylidene-6-pyridin-2-ylhepta-3,5-dienamide?
The canonical SMILES for (2Z,3Z,5E)-3-amino-4-bromo-5-methyl-2-propylidene-6-pyridin-2-ylhepta-3,5-dienamide is CC/C=C(C(N)=O)/C(N)=C(Br)\C(C)=C(/C)c1ccccn1.
What is the InChIKey of (2Z,3Z,5E)-3-amino-4-bromo-5-methyl-2-propylidene-6-pyridin-2-ylhepta-3,5-dienamide?
The InChIKey is PNGFYNMDWMZOKI-FVQZGNHCSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-4-7-12(16(19)21)15(18)14(17)11(3)10(2)13-8-5-6-9-20-13/h5-9H,4,18H2,1-3H3,(H2,19,21)/b11-10+,12-7-,15-14-.
What are the key properties of (2Z,3Z,5E)-3-amino-4-bromo-5-methyl-2-propylidene-6-pyridin-2-ylhepta-3,5-dienamide?
(2Z,3Z,5E)-3-amino-4-bromo-5-methyl-2-propylidene-6-pyridin-2-ylhepta-3,5-dienamide has a molecular weight of 350.26 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3Z,5E)-3-amino-4-bromo-5-methyl-2-propylidene-6-pyridin-2-ylhepta-3,5-dienamide is sourced from PubChem (CID 170589722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).