4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide

C26H28N6O3 — CID 59495280

IUPAC4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)NNc2ccccn2)c2ccc(OCC=C)c(OCC=C)c2)cc1
InChIInChI=1S/C26H28N6O3/c1-3-15-34-21-13-10-19(17-22(21)35-16-4-2)24(26(33)32-31-23-7-5-6-14-29-23)30-20-11-8-18(9-12-20)25(27)28/h3-14,17,24,30H,1-2,15-16H2,(H3,27,28)(H,29,31)(H,32,33)
InChIKeyMXQIBRFFFMMFJB-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.79
Rot. Bonds13

About 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide

4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide (PubChem CID 59495280) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide
PubChem CID59495280
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)NNc2ccccn2)c2ccc(OCC=C)c(OCC=C)c2)cc1
InChIInChI=1S/C26H28N6O3/c1-3-15-34-21-13-10-19(17-22(21)35-16-4-2)24(26(33)32-31-23-7-5-6-14-29-23)30-20-11-8-18(9-12-20)25(27)28/h3-14,17,24,30H,1-2,15-16H2,(H3,27,28)(H,29,31)(H,32,33)
InChIKeyMXQIBRFFFMMFJB-UHFFFAOYSA-N
XLogP3.79
TPSA134.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetyl]hydrazinyl]benzoic acid
CID 59495456
4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide
CID 59495421
2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetic acid;hydrochloride
CID 68652501
4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 59495486
4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(3-fluoropyridine-4-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 59495402
4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68652676
4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(2-methylbenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;ethane;2,2,2-trifluoroacetic acid
CID 143213206
4-[[1-(3,4-diethoxyphenyl)-2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68652566
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-fluorophenyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 59495376
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 70280999
4-[[2-[2-(2-bromophenyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68653160
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide
CID 59495469

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide (CID 59495280) is 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(C(=O)NNc2ccccn2)c2ccc(OCC=C)c(OCC=C)c2)cc1.
What is the InChIKey of 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide?
The InChIKey is MXQIBRFFFMMFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-3-15-34-21-13-10-19(17-22(21)35-16-4-2)24(26(33)32-31-23-7-5-6-14-29-23)30-20-11-8-18(9-12-20)25(27)28/h3-14,17,24,30H,1-2,15-16H2,(H3,27,28)(H,29,31)(H,32,33).
What are the key properties of 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide?
4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide has a molecular weight of 472.55 g/mol, XLogP of 3.79, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide is sourced from PubChem (CID 59495280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).