3-amino-N-[(3E,5E)-6-(2,5-dioxopyrrol-1-yl)hepta-1,3,5-trien-3-yl]propanamide

C14H17N3O3 — CID 154948787

IUPAC3-amino-N-[(3E,5E)-6-(2,5-dioxopyrrol-1-yl)hepta-1,3,5-trien-3-yl]propanamide
SMILESC=C/C(=C\C=C(/C)N1C(=O)C=CC1=O)NC(=O)CCN
InChIInChI=1S/C14H17N3O3/c1-3-11(16-12(18)8-9-15)5-4-10(2)17-13(19)6-7-14(17)20/h3-7H,1,8-9,15H2,2H3,(H,16,18)/b10-4+,11-5+
InChIKeyHNWBGRLORKANMN-ZVSIBQGLSA-N
MW275.31 g/mol
LogP0.35
Rot. Bonds6

About 3-amino-N-[(3E,5E)-6-(2,5-dioxopyrrol-1-yl)hepta-1,3,5-trien-3-yl]propanamide

3-amino-N-[(3E,5E)-6-(2,5-dioxopyrrol-1-yl)hepta-1,3,5-trien-3-yl]propanamide (PubChem CID 154948787) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-amino-N-[(3E,5E)-6-(2,5-dioxopyrrol-1-yl)hepta-1,3,5-trien-3-yl]propanamide.

Molecular Properties

Compound Name3-amino-N-[(3E,5E)-6-(2,5-dioxopyrrol-1-yl)hepta-1,3,5-trien-3-yl]propanamide
PubChem CID154948787
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-amino-N-[(3E,5E)-6-(2,5-dioxopyrrol-1-yl)hepta-1,3,5-trien-3-yl]propanamide
SMILESC=C/C(=C\C=C(/C)N1C(=O)C=CC1=O)NC(=O)CCN
InChIInChI=1S/C14H17N3O3/c1-3-11(16-12(18)8-9-15)5-4-10(2)17-13(19)6-7-14(17)20/h3-7H,1,8-9,15H2,2H3,(H,16,18)/b10-4+,11-5+
InChIKeyHNWBGRLORKANMN-ZVSIBQGLSA-N
XLogP0.35
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide;propane
CID 143474945
ethane;1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]pyrrole-2,5-dione
CID 144507908
prop-2-enyl 2-(2,5-dioxopyrrol-1-yl)-2-oxoacetate
CID 139567764
ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyrrole-2,5-dione
CID 143649128
4-formamido-N-[(3E)-hexa-1,3,5-trien-3-yl]pent-4-enamide
CID 142586076
N-(4-acetamidophenyl)-3-aminopropanamide
CID 22692055
N-(2-aminoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 51341002
N-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]acetamide
CID 122661471
iodo N-(3-aminopropanoyl)carbamate
CID 144841850
N-[[(2,5-dioxopyrrole-1-carbonyl)amino]methyl]-2,5-dioxopyrrole-1-carboxamide
CID 23411
3-amino-N-methylsulfonylpropanamide
CID 14028235
3-aminopropanoylcarbamodithioic acid
CID 71366938

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3E,5E)-6-(2,5-dioxopyrrol-1-yl)hepta-1,3,5-trien-3-yl]propanamide?
The IUPAC name of 3-amino-N-[(3E,5E)-6-(2,5-dioxopyrrol-1-yl)hepta-1,3,5-trien-3-yl]propanamide (CID 154948787) is 3-amino-N-[(3E,5E)-6-(2,5-dioxopyrrol-1-yl)hepta-1,3,5-trien-3-yl]propanamide.
What is the SMILES notation for 3-amino-N-[(3E,5E)-6-(2,5-dioxopyrrol-1-yl)hepta-1,3,5-trien-3-yl]propanamide?
The canonical SMILES for 3-amino-N-[(3E,5E)-6-(2,5-dioxopyrrol-1-yl)hepta-1,3,5-trien-3-yl]propanamide is C=C/C(=C\C=C(/C)N1C(=O)C=CC1=O)NC(=O)CCN.
What is the InChIKey of 3-amino-N-[(3E,5E)-6-(2,5-dioxopyrrol-1-yl)hepta-1,3,5-trien-3-yl]propanamide?
The InChIKey is HNWBGRLORKANMN-ZVSIBQGLSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-11(16-12(18)8-9-15)5-4-10(2)17-13(19)6-7-14(17)20/h3-7H,1,8-9,15H2,2H3,(H,16,18)/b10-4+,11-5+.
What are the key properties of 3-amino-N-[(3E,5E)-6-(2,5-dioxopyrrol-1-yl)hepta-1,3,5-trien-3-yl]propanamide?
3-amino-N-[(3E,5E)-6-(2,5-dioxopyrrol-1-yl)hepta-1,3,5-trien-3-yl]propanamide has a molecular weight of 275.31 g/mol, XLogP of 0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3E,5E)-6-(2,5-dioxopyrrol-1-yl)hepta-1,3,5-trien-3-yl]propanamide is sourced from PubChem (CID 154948787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).