N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-(4-carbamoylphenoxy)-5-(oxan-4-yloxy)benzamide

C23H26N4O5 — CID 143406466

IUPACN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-(4-carbamoylphenoxy)-5-(oxan-4-yloxy)benzamide
SMILESCN/C=C\C(N)=N\C(=O)c1cc(Oc2ccc(C(N)=O)cc2)cc(OC2CCOCC2)c1
InChIInChI=1S/C23H26N4O5/c1-26-9-6-21(24)27-23(29)16-12-19(31-17-4-2-15(3-5-17)22(25)28)14-20(13-16)32-18-7-10-30-11-8-18/h2-6,9,12-14,18,26H,7-8,10-11H2,1H3,(H2,25,28)(H2,24,27,29)/b9-6-
InChIKeyWSSOMFAQMFDRLP-TWGQIWQCSA-N
MW438.48 g/mol
LogP2.37
Rot. Bonds8

About N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-(4-carbamoylphenoxy)-5-(oxan-4-yloxy)benzamide

N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-(4-carbamoylphenoxy)-5-(oxan-4-yloxy)benzamide (PubChem CID 143406466) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-(4-carbamoylphenoxy)-5-(oxan-4-yloxy)benzamide.

Molecular Properties

Compound NameN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-(4-carbamoylphenoxy)-5-(oxan-4-yloxy)benzamide
PubChem CID143406466
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC NameN-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-(4-carbamoylphenoxy)-5-(oxan-4-yloxy)benzamide
SMILESCN/C=C\C(N)=N\C(=O)c1cc(Oc2ccc(C(N)=O)cc2)cc(OC2CCOCC2)c1
InChIInChI=1S/C23H26N4O5/c1-26-9-6-21(24)27-23(29)16-12-19(31-17-4-2-15(3-5-17)22(25)28)14-20(13-16)32-18-7-10-30-11-8-18/h2-6,9,12-14,18,26H,7-8,10-11H2,1H3,(H2,25,28)(H2,24,27,29)/b9-6-
InChIKeyWSSOMFAQMFDRLP-TWGQIWQCSA-N
XLogP2.37
TPSA138.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.37
H-Bond Donors ≤ 53
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

N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-oxolan-3-yl]oxybenzamide
CID 143406449
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(3S)-oxolan-3-yl]oxybenzamide;molecular hydrogen
CID 143406448
CID 143211963
CID 143211963
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylaminosulfanyl)phenoxy]-5-(2-hydroxy-1-sulfanylethoxy)benzamide
CID 143151936
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-4-methyl-3-[(2-methylpropan-2-yl)oxy]-5-[4-(pyrrolidine-1-carbonyl)phenoxy]benzamide
CID 143565949
4-(3-cyclopentyloxyphenoxy)benzamide;formic acid
CID 69120373
1-[4-(oxan-4-yloxy)phenyl]ethanone
CID 61288786
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[(2-benzyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide
CID 143336293
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[6-(azetidine-1-carbonyl)pyridazin-3-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
CID 143391772
4-(4-carbamoylphenoxy)benzamide
CID 156597124
4-cycloheptyloxybenzamide
CID 141109251
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[2-(azetidine-1-carbonyl)-5-fluorophenoxy]-5-(2-methylbutan-2-yloxy)benzamide;molecular hydrogen
CID 143565966

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-(4-carbamoylphenoxy)-5-(oxan-4-yloxy)benzamide?
The IUPAC name of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-(4-carbamoylphenoxy)-5-(oxan-4-yloxy)benzamide (CID 143406466) is N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-(4-carbamoylphenoxy)-5-(oxan-4-yloxy)benzamide.
What is the SMILES notation for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-(4-carbamoylphenoxy)-5-(oxan-4-yloxy)benzamide?
The canonical SMILES for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-(4-carbamoylphenoxy)-5-(oxan-4-yloxy)benzamide is CN/C=C\C(N)=N\C(=O)c1cc(Oc2ccc(C(N)=O)cc2)cc(OC2CCOCC2)c1.
What is the InChIKey of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-(4-carbamoylphenoxy)-5-(oxan-4-yloxy)benzamide?
The InChIKey is WSSOMFAQMFDRLP-TWGQIWQCSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-26-9-6-21(24)27-23(29)16-12-19(31-17-4-2-15(3-5-17)22(25)28)14-20(13-16)32-18-7-10-30-11-8-18/h2-6,9,12-14,18,26H,7-8,10-11H2,1H3,(H2,25,28)(H2,24,27,29)/b9-6-.
What are the key properties of N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-(4-carbamoylphenoxy)-5-(oxan-4-yloxy)benzamide?
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-(4-carbamoylphenoxy)-5-(oxan-4-yloxy)benzamide has a molecular weight of 438.48 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-(4-carbamoylphenoxy)-5-(oxan-4-yloxy)benzamide is sourced from PubChem (CID 143406466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).