[(Z)-1-[[3-(4-carbamoylphenoxy)-5-(3-hydroxybutan-2-yloxy)benzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium

C22H27N4O5+ — CID 143406453

IUPAC[(Z)-1-[[3-(4-carbamoylphenoxy)-5-(3-hydroxybutan-2-yloxy)benzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
SMILESCN/C=C\C(=[NH2+])NC(=O)c1cc(Oc2ccc(C(N)=O)cc2)cc(OC(C)C(C)O)c1
InChIInChI=1S/C22H26N4O5/c1-13(27)14(2)30-18-10-16(22(29)26-20(23)8-9-25-3)11-19(12-18)31-17-6-4-15(5-7-17)21(24)28/h4-14,25,27H,1-3H3,(H2,24,28)(H2,23,26,29)/p+1/b9-8-
InChIKeyLICOBQDBZYZGLB-HJWRWDBZSA-O
MW427.48 g/mol
LogP0.35
Rot. Bonds9

About [(Z)-1-[[3-(4-carbamoylphenoxy)-5-(3-hydroxybutan-2-yloxy)benzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium

[(Z)-1-[[3-(4-carbamoylphenoxy)-5-(3-hydroxybutan-2-yloxy)benzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium (PubChem CID 143406453) has the molecular formula C22H27N4O5+ and a molecular weight of 427.48 g/mol. Its IUPAC name is [(Z)-1-[[3-(4-carbamoylphenoxy)-5-(3-hydroxybutan-2-yloxy)benzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium.

Molecular Properties

Compound Name[(Z)-1-[[3-(4-carbamoylphenoxy)-5-(3-hydroxybutan-2-yloxy)benzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
PubChem CID143406453
Molecular FormulaC22H27N4O5+
Molecular Weight427.48 g/mol
Exact Mass427.20
IUPAC Name[(Z)-1-[[3-(4-carbamoylphenoxy)-5-(3-hydroxybutan-2-yloxy)benzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
SMILESCN/C=C\C(=[NH2+])NC(=O)c1cc(Oc2ccc(C(N)=O)cc2)cc(OC(C)C(C)O)c1
InChIInChI=1S/C22H26N4O5/c1-13(27)14(2)30-18-10-16(22(29)26-20(23)8-9-25-3)11-19(12-18)31-17-6-4-15(5-7-17)21(24)28/h4-14,25,27H,1-3H3,(H2,24,28)(H2,23,26,29)/p+1/b9-8-
InChIKeyLICOBQDBZYZGLB-HJWRWDBZSA-O
XLogP0.35
TPSA148.50 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 50.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

[(Z)-1-[[3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S,3S)-3-hydroxybutan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
CID 163937289
[(Z)-3-(methylamino)-1-[[3-(4-methylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)oxy-5-propan-2-yloxybenzoyl]amino]prop-2-enylidene]azanium
CID 143092370
[(Z)-1-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-butan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
CID 163955306
[(Z)-1-[[3-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
CID 143092260
3-(4-acetylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-[(Z)-3-(methylamino)prop-2-enimidoyl]benzamide
CID 143152044
4-(4-carbamoylphenoxy)benzamide
CID 156597124
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylcarbamoyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzamide
CID 143092235
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-(4-carbamoylphenoxy)-5-(oxan-4-yloxy)benzamide
CID 143406466
[(Z)-1-[[3-[[5-(azetidine-1-carbonyl)-3-methyl-2-pyridinyl]oxy]-5-[(2S)-1-(1-fluoroethoxy)propan-2-yl]oxybenzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium
CID 143391757
[(Z)-3-amino-1-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoyl]amino]prop-2-enylidene]azanium
CID 143336341
CID 143211963
CID 143211963
4-(4-propan-2-ylphenoxy)benzamide
CID 142414866

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[[3-(4-carbamoylphenoxy)-5-(3-hydroxybutan-2-yloxy)benzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium?
The IUPAC name of [(Z)-1-[[3-(4-carbamoylphenoxy)-5-(3-hydroxybutan-2-yloxy)benzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium (CID 143406453) is [(Z)-1-[[3-(4-carbamoylphenoxy)-5-(3-hydroxybutan-2-yloxy)benzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium.
What is the SMILES notation for [(Z)-1-[[3-(4-carbamoylphenoxy)-5-(3-hydroxybutan-2-yloxy)benzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium?
The canonical SMILES for [(Z)-1-[[3-(4-carbamoylphenoxy)-5-(3-hydroxybutan-2-yloxy)benzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium is CN/C=C\C(=[NH2+])NC(=O)c1cc(Oc2ccc(C(N)=O)cc2)cc(OC(C)C(C)O)c1.
What is the InChIKey of [(Z)-1-[[3-(4-carbamoylphenoxy)-5-(3-hydroxybutan-2-yloxy)benzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium?
The InChIKey is LICOBQDBZYZGLB-HJWRWDBZSA-O. The full InChI is InChI=1S/C22H26N4O5/c1-13(27)14(2)30-18-10-16(22(29)26-20(23)8-9-25-3)11-19(12-18)31-17-6-4-15(5-7-17)21(24)28/h4-14,25,27H,1-3H3,(H2,24,28)(H2,23,26,29)/p+1/b9-8-.
What are the key properties of [(Z)-1-[[3-(4-carbamoylphenoxy)-5-(3-hydroxybutan-2-yloxy)benzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium?
[(Z)-1-[[3-(4-carbamoylphenoxy)-5-(3-hydroxybutan-2-yloxy)benzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium has a molecular weight of 427.48 g/mol, XLogP of 0.35, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[[3-(4-carbamoylphenoxy)-5-(3-hydroxybutan-2-yloxy)benzoyl]amino]-3-(methylamino)prop-2-enylidene]azanium is sourced from PubChem (CID 143406453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).