1-[2-[[(E)-2-carbamoylpent-2-enylidene]amino]ethyl]pyridin-1-ium-3-carboxamide

C14H19N4O2+ — CID 123289092

IUPAC1-[2-[[(E)-2-carbamoylpent-2-enylidene]amino]ethyl]pyridin-1-ium-3-carboxamide
SMILESCC/C=C(\C=N\CC[n+]1cccc(C(N)=O)c1)C(N)=O
InChIInChI=1S/C14H18N4O2/c1-2-4-11(13(15)19)9-17-6-8-18-7-3-5-12(10-18)14(16)20/h3-5,7,9-10H,2,6,8H2,1H3,(H3-,15,16,19,20)/p+1/b11-4+,17-9+
InChIKeyDWNJVVRJNIRTMC-BKSWVSJHSA-O
MW275.33 g/mol
LogP-0.03
Rot. Bonds7

About 1-[2-[[(E)-2-carbamoylpent-2-enylidene]amino]ethyl]pyridin-1-ium-3-carboxamide

1-[2-[[(E)-2-carbamoylpent-2-enylidene]amino]ethyl]pyridin-1-ium-3-carboxamide (PubChem CID 123289092) has the molecular formula C14H19N4O2+ and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-[2-[[(E)-2-carbamoylpent-2-enylidene]amino]ethyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[(E)-2-carbamoylpent-2-enylidene]amino]ethyl]pyridin-1-ium-3-carboxamide
PubChem CID123289092
Molecular FormulaC14H19N4O2+
Molecular Weight275.33 g/mol
Exact Mass275.15
IUPAC Name1-[2-[[(E)-2-carbamoylpent-2-enylidene]amino]ethyl]pyridin-1-ium-3-carboxamide
SMILESCC/C=C(\C=N\CC[n+]1cccc(C(N)=O)c1)C(N)=O
InChIInChI=1S/C14H18N4O2/c1-2-4-11(13(15)19)9-17-6-8-18-7-3-5-12(10-18)14(16)20/h3-5,7,9-10H,2,6,8H2,1H3,(H3-,15,16,19,20)/p+1/b11-4+,17-9+
InChIKeyDWNJVVRJNIRTMC-BKSWVSJHSA-O
XLogP-0.03
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[2-[[(E)-2-carbamoylpent-2-enylidene]amino]ethyl]pyridin-1-ium-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-propylpyridin-1-ium-3-carboxamide bromide
CID 12761071
1-dodecylpyridin-1-ium-3-carboxamide iodide
CID 10598096
1-dodecylpyridin-1-ium-3-carboxamide;hydrobromide
CID 126959750
1-hexylpyridin-1-ium-3-carboxamide iodide
CID 10520679
1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide
CID 139196332
ethyl 4-(3-carbamoylpyridin-1-ium-1-yl)butanoate chloride
CID 15035112
1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4038589
1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium-3-carboxamide
CID 7529007
2-(3-carbamoylpyridin-1-ium-1-yl)ethyl 2-propan-2-ylpentanoate iodide
CID 23126884
1-aminopyridin-1-ium-3-carboxamide;hydrochloride
CID 578811
1-[2-[3-[(2-hydroxyiminoacetyl)amino]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-carboxamide
CID 176731737
1-[2-(4-ethylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8854307

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(E)-2-carbamoylpent-2-enylidene]amino]ethyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[2-[[(E)-2-carbamoylpent-2-enylidene]amino]ethyl]pyridin-1-ium-3-carboxamide (CID 123289092) is 1-[2-[[(E)-2-carbamoylpent-2-enylidene]amino]ethyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[2-[[(E)-2-carbamoylpent-2-enylidene]amino]ethyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[2-[[(E)-2-carbamoylpent-2-enylidene]amino]ethyl]pyridin-1-ium-3-carboxamide is CC/C=C(\C=N\CC[n+]1cccc(C(N)=O)c1)C(N)=O.
What is the InChIKey of 1-[2-[[(E)-2-carbamoylpent-2-enylidene]amino]ethyl]pyridin-1-ium-3-carboxamide?
The InChIKey is DWNJVVRJNIRTMC-BKSWVSJHSA-O. The full InChI is InChI=1S/C14H18N4O2/c1-2-4-11(13(15)19)9-17-6-8-18-7-3-5-12(10-18)14(16)20/h3-5,7,9-10H,2,6,8H2,1H3,(H3-,15,16,19,20)/p+1/b11-4+,17-9+.
What are the key properties of 1-[2-[[(E)-2-carbamoylpent-2-enylidene]amino]ethyl]pyridin-1-ium-3-carboxamide?
1-[2-[[(E)-2-carbamoylpent-2-enylidene]amino]ethyl]pyridin-1-ium-3-carboxamide has a molecular weight of 275.33 g/mol, XLogP of -0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(E)-2-carbamoylpent-2-enylidene]amino]ethyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 123289092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).