3-[[(E)-3-amino-2-methanimidoyl-3-pyridin-2-ylprop-2-enoyl]amino]-4-(furan-3-yl)-2-oxobutanamide

C17H17N5O4 — CID 153386288

IUPAC3-[[(E)-3-amino-2-methanimidoyl-3-pyridin-2-ylprop-2-enoyl]amino]-4-(furan-3-yl)-2-oxobutanamide
SMILES[H]/N=C/C(C(=O)NC(Cc1ccoc1)C(=O)C(N)=O)=C(\N)c1ccccn1
InChIInChI=1S/C17H17N5O4/c18-8-11(14(19)12-3-1-2-5-21-12)17(25)22-13(15(23)16(20)24)7-10-4-6-26-9-10/h1-6,8-9,13,18H,7,19H2,(H2,20,24)(H,22,25)/b14-11+,18-8+
InChIKeyDJSGVLDPQISOJO-XCGAKDHTSA-N
MW355.35 g/mol
LogP-0.22
Rot. Bonds8

About 3-[[(E)-3-amino-2-methanimidoyl-3-pyridin-2-ylprop-2-enoyl]amino]-4-(furan-3-yl)-2-oxobutanamide

3-[[(E)-3-amino-2-methanimidoyl-3-pyridin-2-ylprop-2-enoyl]amino]-4-(furan-3-yl)-2-oxobutanamide (PubChem CID 153386288) has the molecular formula C17H17N5O4 and a molecular weight of 355.35 g/mol. Its IUPAC name is 3-[[(E)-3-amino-2-methanimidoyl-3-pyridin-2-ylprop-2-enoyl]amino]-4-(furan-3-yl)-2-oxobutanamide.

Molecular Properties

Compound Name3-[[(E)-3-amino-2-methanimidoyl-3-pyridin-2-ylprop-2-enoyl]amino]-4-(furan-3-yl)-2-oxobutanamide
PubChem CID153386288
Molecular FormulaC17H17N5O4
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC Name3-[[(E)-3-amino-2-methanimidoyl-3-pyridin-2-ylprop-2-enoyl]amino]-4-(furan-3-yl)-2-oxobutanamide
SMILES[H]/N=C/C(C(=O)NC(Cc1ccoc1)C(=O)C(N)=O)=C(\N)c1ccccn1
InChIInChI=1S/C17H17N5O4/c18-8-11(14(19)12-3-1-2-5-21-12)17(25)22-13(15(23)16(20)24)7-10-4-6-26-9-10/h1-6,8-9,13,18H,7,19H2,(H2,20,24)(H,22,25)/b14-11+,18-8+
InChIKeyDJSGVLDPQISOJO-XCGAKDHTSA-N
XLogP-0.22
TPSA165.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-amino-1-(furan-3-yl)-3,4-dioxobutan-2-yl]-3-pyridin-2-yl-1,2-oxazole-4-carboxamide
CID 148741054
N-[4-amino-1-(furan-3-yl)-3,4-dioxobutan-2-yl]-4-pyridin-2-yl-1H-pyrazole-5-carboxamide
CID 153386324
(Z)-3-imino-2-methyl-1-pyridin-2-ylprop-1-en-1-amine
CID 142933408
3-hydroxy-2-methanimidoyl-3-pyridin-2-ylprop-2-enoic acid
CID 173298089
N-[1-amino-5-(furan-3-yl)-1,2-dioxopentan-3-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
CID 153385833
3-[[3-amino-2-(methyliminomethyl)-3-pyridin-4-ylprop-2-enoyl]amino]-2-oxo-4-phenylbutanamide
CID 167600571
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxamide
CID 70032001
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-pyridin-2-ylimidazole-2-carboxamide
CID 153484149
1-pyridin-2-ylethane-1,2-diimine
CID 174501150
N-(4-amino-3,4-dioxo-1-pyridin-2-ylbutan-2-yl)-2-pyrimidin-2-ylpyrazole-3-carboxamide
CID 153385510
N-[(2S)-1-(furan-3-yl)propan-2-yl]-4-phenylbenzamide
CID 99873173
butan-1-imine;pyridine-2-carboxamide
CID 143815208

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-amino-2-methanimidoyl-3-pyridin-2-ylprop-2-enoyl]amino]-4-(furan-3-yl)-2-oxobutanamide?
The IUPAC name of 3-[[(E)-3-amino-2-methanimidoyl-3-pyridin-2-ylprop-2-enoyl]amino]-4-(furan-3-yl)-2-oxobutanamide (CID 153386288) is 3-[[(E)-3-amino-2-methanimidoyl-3-pyridin-2-ylprop-2-enoyl]amino]-4-(furan-3-yl)-2-oxobutanamide.
What is the SMILES notation for 3-[[(E)-3-amino-2-methanimidoyl-3-pyridin-2-ylprop-2-enoyl]amino]-4-(furan-3-yl)-2-oxobutanamide?
The canonical SMILES for 3-[[(E)-3-amino-2-methanimidoyl-3-pyridin-2-ylprop-2-enoyl]amino]-4-(furan-3-yl)-2-oxobutanamide is [H]/N=C/C(C(=O)NC(Cc1ccoc1)C(=O)C(N)=O)=C(\N)c1ccccn1.
What is the InChIKey of 3-[[(E)-3-amino-2-methanimidoyl-3-pyridin-2-ylprop-2-enoyl]amino]-4-(furan-3-yl)-2-oxobutanamide?
The InChIKey is DJSGVLDPQISOJO-XCGAKDHTSA-N. The full InChI is InChI=1S/C17H17N5O4/c18-8-11(14(19)12-3-1-2-5-21-12)17(25)22-13(15(23)16(20)24)7-10-4-6-26-9-10/h1-6,8-9,13,18H,7,19H2,(H2,20,24)(H,22,25)/b14-11+,18-8+.
What are the key properties of 3-[[(E)-3-amino-2-methanimidoyl-3-pyridin-2-ylprop-2-enoyl]amino]-4-(furan-3-yl)-2-oxobutanamide?
3-[[(E)-3-amino-2-methanimidoyl-3-pyridin-2-ylprop-2-enoyl]amino]-4-(furan-3-yl)-2-oxobutanamide has a molecular weight of 355.35 g/mol, XLogP of -0.22, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-amino-2-methanimidoyl-3-pyridin-2-ylprop-2-enoyl]amino]-4-(furan-3-yl)-2-oxobutanamide is sourced from PubChem (CID 153386288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).