tert-butyl N-[(Z)-3-amino-3-[3-hydroxy-5-(1-methoxypropan-2-yloxy)benzoyl]iminoprop-1-enyl]carbamate

C19H27N3O6 — CID 143336258

IUPACtert-butyl N-[(Z)-3-amino-3-[3-hydroxy-5-(1-methoxypropan-2-yloxy)benzoyl]iminoprop-1-enyl]carbamate
SMILESCOCC(C)Oc1cc(O)cc(C(=O)/N=C(N)/C=C\NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H27N3O6/c1-12(11-26-5)27-15-9-13(8-14(23)10-15)17(24)22-16(20)6-7-21-18(25)28-19(2,3)4/h6-10,12,23H,11H2,1-5H3,(H,21,25)(H2,20,22,24)/b7-6-
InChIKeyGHQDBEUUKFSKPG-SREVYHEPSA-N
MW393.44 g/mol
LogP2.34
Rot. Bonds7

About tert-butyl N-[(Z)-3-amino-3-[3-hydroxy-5-(1-methoxypropan-2-yloxy)benzoyl]iminoprop-1-enyl]carbamate

tert-butyl N-[(Z)-3-amino-3-[3-hydroxy-5-(1-methoxypropan-2-yloxy)benzoyl]iminoprop-1-enyl]carbamate (PubChem CID 143336258) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is tert-butyl N-[(Z)-3-amino-3-[3-hydroxy-5-(1-methoxypropan-2-yloxy)benzoyl]iminoprop-1-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-3-amino-3-[3-hydroxy-5-(1-methoxypropan-2-yloxy)benzoyl]iminoprop-1-enyl]carbamate
PubChem CID143336258
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Nametert-butyl N-[(Z)-3-amino-3-[3-hydroxy-5-(1-methoxypropan-2-yloxy)benzoyl]iminoprop-1-enyl]carbamate
SMILESCOCC(C)Oc1cc(O)cc(C(=O)/N=C(N)/C=C\NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H27N3O6/c1-12(11-26-5)27-15-9-13(8-14(23)10-15)17(24)22-16(20)6-7-21-18(25)28-19(2,3)4/h6-10,12,23H,11H2,1-5H3,(H,21,25)(H2,20,22,24)/b7-6-
InChIKeyGHQDBEUUKFSKPG-SREVYHEPSA-N
XLogP2.34
TPSA132.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.34
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-(ethylamino)prop-2-enylidene]-3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzamide
CID 143336323
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-3-[4-(dimethylcarbamoyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzamide
CID 143092235
potassium;hydride;3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
CID 173004850
methyl 4-[3-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]carbamoyl]-5-[(2S)-1-methoxypropan-2-yl]oxyphenoxy]-3-(trifluoromethyl)benzoate
CID 143092261
potassium 3-hydroxy-5-(1-methoxypropan-2-yloxy)benzoate
CID 77158836
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
N-[(Z)-1-amino-3-(methylamino)but-2-enylidene]-3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzamide
CID 143391885
tert-butyl 3-[[3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylate
CID 59127185
N-[(Z)-1,3-diaminoprop-2-enylidene]-3-(3,4-dihydro-2H-1,5-benzoxathiepin-8-yloxy)-5-(1-methoxypropan-2-yloxy)benzamide
CID 143336318
CID 143211963
CID 143211963
methyl 6-[[3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylate
CID 58852339
3-[[3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylic acid
CID 66921093

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-3-amino-3-[3-hydroxy-5-(1-methoxypropan-2-yloxy)benzoyl]iminoprop-1-enyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-3-amino-3-[3-hydroxy-5-(1-methoxypropan-2-yloxy)benzoyl]iminoprop-1-enyl]carbamate (CID 143336258) is tert-butyl N-[(Z)-3-amino-3-[3-hydroxy-5-(1-methoxypropan-2-yloxy)benzoyl]iminoprop-1-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-3-amino-3-[3-hydroxy-5-(1-methoxypropan-2-yloxy)benzoyl]iminoprop-1-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-3-amino-3-[3-hydroxy-5-(1-methoxypropan-2-yloxy)benzoyl]iminoprop-1-enyl]carbamate is COCC(C)Oc1cc(O)cc(C(=O)/N=C(N)/C=C\NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(Z)-3-amino-3-[3-hydroxy-5-(1-methoxypropan-2-yloxy)benzoyl]iminoprop-1-enyl]carbamate?
The InChIKey is GHQDBEUUKFSKPG-SREVYHEPSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-12(11-26-5)27-15-9-13(8-14(23)10-15)17(24)22-16(20)6-7-21-18(25)28-19(2,3)4/h6-10,12,23H,11H2,1-5H3,(H,21,25)(H2,20,22,24)/b7-6-.
What are the key properties of tert-butyl N-[(Z)-3-amino-3-[3-hydroxy-5-(1-methoxypropan-2-yloxy)benzoyl]iminoprop-1-enyl]carbamate?
tert-butyl N-[(Z)-3-amino-3-[3-hydroxy-5-(1-methoxypropan-2-yloxy)benzoyl]iminoprop-1-enyl]carbamate has a molecular weight of 393.44 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-3-amino-3-[3-hydroxy-5-(1-methoxypropan-2-yloxy)benzoyl]iminoprop-1-enyl]carbamate is sourced from PubChem (CID 143336258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).