[(Z)-4-amino-4-imino-1-[3-(propanoylamino)phenyl]but-2-enylidene]azanium

C13H17N4O+ — CID 178029972

IUPAC[(Z)-4-amino-4-imino-1-[3-(propanoylamino)phenyl]but-2-enylidene]azanium
SMILES[H]/N=C(N)/C=C\C(=[NH2+])c1cccc(NC(=O)CC)c1
InChIInChI=1S/C13H16N4O/c1-2-13(18)17-10-5-3-4-9(8-10)11(14)6-7-12(15)16/h3-8,14H,2H2,1H3,(H3,15,16)(H,17,18)/p+1/b7-6-,14-11?
InChIKeySLXZFGXOFWDOMW-UCZZKBJDSA-O
MW245.31 g/mol
LogP0.08
Rot. Bonds5

About [(Z)-4-amino-4-imino-1-[3-(propanoylamino)phenyl]but-2-enylidene]azanium

[(Z)-4-amino-4-imino-1-[3-(propanoylamino)phenyl]but-2-enylidene]azanium (PubChem CID 178029972) has the molecular formula C13H17N4O+ and a molecular weight of 245.31 g/mol. Its IUPAC name is [(Z)-4-amino-4-imino-1-[3-(propanoylamino)phenyl]but-2-enylidene]azanium.

Molecular Properties

Compound Name[(Z)-4-amino-4-imino-1-[3-(propanoylamino)phenyl]but-2-enylidene]azanium
PubChem CID178029972
Molecular FormulaC13H17N4O+
Molecular Weight245.31 g/mol
Exact Mass245.14
IUPAC Name[(Z)-4-amino-4-imino-1-[3-(propanoylamino)phenyl]but-2-enylidene]azanium
SMILES[H]/N=C(N)/C=C\C(=[NH2+])c1cccc(NC(=O)CC)c1
InChIInChI=1S/C13H16N4O/c1-2-13(18)17-10-5-3-4-9(8-10)11(14)6-7-12(15)16/h3-8,14H,2H2,1H3,(H3,15,16)(H,17,18)/p+1/b7-6-,14-11?
InChIKeySLXZFGXOFWDOMW-UCZZKBJDSA-O
XLogP0.08
TPSA104.56 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-acetylphenyl)propanamide
CID 903063
2-oxopropyl 3-(propanoylamino)benzoate
CID 954186
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
N-(4-acetamidophenyl)-3-(propanoylamino)benzamide
CID 17309669
3-(propanoylamino)-N-prop-2-enylbenzamide
CID 47265411
N,N'-bis[3-(propanoylamino)phenyl]nonanediamide
CID 17188809
N-[3-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]propanamide
CID 93002866
3-(heptanoylamino)benzamide
CID 54789184
N-(1-phenylethyl)-3-(propanoylamino)benzamide
CID 17309569
N-(2-acetamidoethyl)-3-(propanoylamino)benzamide
CID 47265307
N-(2-methylbutan-2-yl)-3-(propanoylamino)benzamide
CID 17309747
N-[3-[(Z)-4-(1-aminoethylideneamino)-4-iminobut-2-enimidoyl]phenyl]acetamide
CID 156515559

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-amino-4-imino-1-[3-(propanoylamino)phenyl]but-2-enylidene]azanium?
The IUPAC name of [(Z)-4-amino-4-imino-1-[3-(propanoylamino)phenyl]but-2-enylidene]azanium (CID 178029972) is [(Z)-4-amino-4-imino-1-[3-(propanoylamino)phenyl]but-2-enylidene]azanium.
What is the SMILES notation for [(Z)-4-amino-4-imino-1-[3-(propanoylamino)phenyl]but-2-enylidene]azanium?
The canonical SMILES for [(Z)-4-amino-4-imino-1-[3-(propanoylamino)phenyl]but-2-enylidene]azanium is [H]/N=C(N)/C=C\C(=[NH2+])c1cccc(NC(=O)CC)c1.
What is the InChIKey of [(Z)-4-amino-4-imino-1-[3-(propanoylamino)phenyl]but-2-enylidene]azanium?
The InChIKey is SLXZFGXOFWDOMW-UCZZKBJDSA-O. The full InChI is InChI=1S/C13H16N4O/c1-2-13(18)17-10-5-3-4-9(8-10)11(14)6-7-12(15)16/h3-8,14H,2H2,1H3,(H3,15,16)(H,17,18)/p+1/b7-6-,14-11?.
What are the key properties of [(Z)-4-amino-4-imino-1-[3-(propanoylamino)phenyl]but-2-enylidene]azanium?
[(Z)-4-amino-4-imino-1-[3-(propanoylamino)phenyl]but-2-enylidene]azanium has a molecular weight of 245.31 g/mol, XLogP of 0.08, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-amino-4-imino-1-[3-(propanoylamino)phenyl]but-2-enylidene]azanium is sourced from PubChem (CID 178029972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).