N'-[2-[(Z)-1-aminobut-1-en-2-yl]-4-methyl-3-oxopenta-1,4-dienyl]benzohydrazide

C17H21N3O2 — CID 173499178

IUPACN'-[2-[(Z)-1-aminobut-1-en-2-yl]-4-methyl-3-oxopenta-1,4-dienyl]benzohydrazide
SMILESC=C(C)C(=O)C(=CNNC(=O)c1ccccc1)/C(=C\N)CC
InChIInChI=1S/C17H21N3O2/c1-4-13(10-18)15(16(21)12(2)3)11-19-20-17(22)14-8-6-5-7-9-14/h5-11,19H,2,4,18H2,1,3H3,(H,20,22)/b13-10-,15-11?
InChIKeyMHNCJGALWKUSJS-WSAYOVPUSA-N
MW299.37 g/mol
LogP2.20
Rot. Bonds7

About N'-[2-[(Z)-1-aminobut-1-en-2-yl]-4-methyl-3-oxopenta-1,4-dienyl]benzohydrazide

N'-[2-[(Z)-1-aminobut-1-en-2-yl]-4-methyl-3-oxopenta-1,4-dienyl]benzohydrazide (PubChem CID 173499178) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is N'-[2-[(Z)-1-aminobut-1-en-2-yl]-4-methyl-3-oxopenta-1,4-dienyl]benzohydrazide.

Molecular Properties

Compound NameN'-[2-[(Z)-1-aminobut-1-en-2-yl]-4-methyl-3-oxopenta-1,4-dienyl]benzohydrazide
PubChem CID173499178
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC NameN'-[2-[(Z)-1-aminobut-1-en-2-yl]-4-methyl-3-oxopenta-1,4-dienyl]benzohydrazide
SMILESC=C(C)C(=O)C(=CNNC(=O)c1ccccc1)/C(=C\N)CC
InChIInChI=1S/C17H21N3O2/c1-4-13(10-18)15(16(21)12(2)3)11-19-20-17(22)14-8-6-5-7-9-14/h5-11,19H,2,4,18H2,1,3H3,(H,20,22)/b13-10-,15-11?
InChIKeyMHNCJGALWKUSJS-WSAYOVPUSA-N
XLogP2.20
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(Z)-2-phenylbut-1-en-1-amine
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ethenamine;prop-1-en-2-ylbenzene
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CID 70295048
ethane;methane;3-methylbut-3-en-2-one;1-phenylpropan-1-one
CID 161480894

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(Z)-1-aminobut-1-en-2-yl]-4-methyl-3-oxopenta-1,4-dienyl]benzohydrazide?
The IUPAC name of N'-[2-[(Z)-1-aminobut-1-en-2-yl]-4-methyl-3-oxopenta-1,4-dienyl]benzohydrazide (CID 173499178) is N'-[2-[(Z)-1-aminobut-1-en-2-yl]-4-methyl-3-oxopenta-1,4-dienyl]benzohydrazide.
What is the SMILES notation for N'-[2-[(Z)-1-aminobut-1-en-2-yl]-4-methyl-3-oxopenta-1,4-dienyl]benzohydrazide?
The canonical SMILES for N'-[2-[(Z)-1-aminobut-1-en-2-yl]-4-methyl-3-oxopenta-1,4-dienyl]benzohydrazide is C=C(C)C(=O)C(=CNNC(=O)c1ccccc1)/C(=C\N)CC.
What is the InChIKey of N'-[2-[(Z)-1-aminobut-1-en-2-yl]-4-methyl-3-oxopenta-1,4-dienyl]benzohydrazide?
The InChIKey is MHNCJGALWKUSJS-WSAYOVPUSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-4-13(10-18)15(16(21)12(2)3)11-19-20-17(22)14-8-6-5-7-9-14/h5-11,19H,2,4,18H2,1,3H3,(H,20,22)/b13-10-,15-11?.
What are the key properties of N'-[2-[(Z)-1-aminobut-1-en-2-yl]-4-methyl-3-oxopenta-1,4-dienyl]benzohydrazide?
N'-[2-[(Z)-1-aminobut-1-en-2-yl]-4-methyl-3-oxopenta-1,4-dienyl]benzohydrazide has a molecular weight of 299.37 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(Z)-1-aminobut-1-en-2-yl]-4-methyl-3-oxopenta-1,4-dienyl]benzohydrazide is sourced from PubChem (CID 173499178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).