N-(4-amino-5-hydroxy-2-methylphenyl)-2-methylprop-2-enamide;3-chloro-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene

C17H19ClN4O2 — CID 143071510

IUPACN-(4-amino-5-hydroxy-2-methylphenyl)-2-methylprop-2-enamide;3-chloro-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene
SMILESC=C(C)C(=O)Nc1cc(O)c(N)cc1C.Clc1ccc2[nH][nH]c2c1
InChIInChI=1S/C11H14N2O2.C6H5ClN2/c1-6(2)11(15)13-9-5-10(14)8(12)4-7(9)3;7-4-1-2-5-6(3-4)9-8-5/h4-5,14H,1,12H2,2-3H3,(H,13,15);1-3,8-9H
InChIKeyOSTOORIGIKEQKL-UHFFFAOYSA-N
MW346.82 g/mol
LogP3.95
Rot. Bonds2

About N-(4-amino-5-hydroxy-2-methylphenyl)-2-methylprop-2-enamide;3-chloro-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene

N-(4-amino-5-hydroxy-2-methylphenyl)-2-methylprop-2-enamide;3-chloro-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 143071510) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is N-(4-amino-5-hydroxy-2-methylphenyl)-2-methylprop-2-enamide;3-chloro-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound NameN-(4-amino-5-hydroxy-2-methylphenyl)-2-methylprop-2-enamide;3-chloro-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID143071510
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC NameN-(4-amino-5-hydroxy-2-methylphenyl)-2-methylprop-2-enamide;3-chloro-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene
SMILESC=C(C)C(=O)Nc1cc(O)c(N)cc1C.Clc1ccc2[nH][nH]c2c1
InChIInChI=1S/C11H14N2O2.C6H5ClN2/c1-6(2)11(15)13-9-5-10(14)8(12)4-7(9)3;7-4-1-2-5-6(3-4)9-8-5/h4-5,14H,1,12H2,2-3H3,(H,13,15);1-3,8-9H
InChIKeyOSTOORIGIKEQKL-UHFFFAOYSA-N
XLogP3.95
TPSA106.93 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 53.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-5-hydroxy-2-methylphenyl]-2-methylprop-2-enamide
CID 21301766
2-chloro-N-(5-chloro-2-methylphenyl)prop-2-enamide
CID 131001051
1-(4-chloro-2-methylphenyl)-3-prop-1-en-2-ylurea
CID 108910302
N-(2-aminophenyl)-2-methylprop-2-enamide;propane
CID 118948381
N-(4-amino-2,5-dimethylphenyl)-4-chlorobenzamide
CID 103144495
2-(6-chloro-1H-indol-3-yl)-N-(2,5-dimethylphenyl)-2-oxoacetamide
CID 113208820
N-(5-chloro-2-methylphenyl)-N'-(1H-1,2,4-triazol-5-yl)oxamide
CID 108511819
N-(4-amino-2,5-dimethylphenyl)-5-chloropyridine-2-carboxamide
CID 103144520
N,N'-bis(5-chloro-2-methylphenyl)propanediamide
CID 1340673
2-methyl-N-(4-methyl-3-pyridinyl)prop-2-enamide
CID 89097906
1-(4-chloro-2-methylphenyl)-3-(2-methylphenyl)urea
CID 108894172
2-(4-chlorophenyl)-N-(5-hydroxy-2,4-dimethylphenyl)-2-methylpropanamide
CID 167970243

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-5-hydroxy-2-methylphenyl)-2-methylprop-2-enamide;3-chloro-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of N-(4-amino-5-hydroxy-2-methylphenyl)-2-methylprop-2-enamide;3-chloro-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene (CID 143071510) is N-(4-amino-5-hydroxy-2-methylphenyl)-2-methylprop-2-enamide;3-chloro-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for N-(4-amino-5-hydroxy-2-methylphenyl)-2-methylprop-2-enamide;3-chloro-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for N-(4-amino-5-hydroxy-2-methylphenyl)-2-methylprop-2-enamide;3-chloro-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene is C=C(C)C(=O)Nc1cc(O)c(N)cc1C.Clc1ccc2[nH][nH]c2c1.
What is the InChIKey of N-(4-amino-5-hydroxy-2-methylphenyl)-2-methylprop-2-enamide;3-chloro-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is OSTOORIGIKEQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2.C6H5ClN2/c1-6(2)11(15)13-9-5-10(14)8(12)4-7(9)3;7-4-1-2-5-6(3-4)9-8-5/h4-5,14H,1,12H2,2-3H3,(H,13,15);1-3,8-9H.
What are the key properties of N-(4-amino-5-hydroxy-2-methylphenyl)-2-methylprop-2-enamide;3-chloro-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene?
N-(4-amino-5-hydroxy-2-methylphenyl)-2-methylprop-2-enamide;3-chloro-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 346.82 g/mol, XLogP of 3.95, 2 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-5-hydroxy-2-methylphenyl)-2-methylprop-2-enamide;3-chloro-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 143071510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).