N-[2-amino-4-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide

C18H20N4O3 — CID 170028225

IUPACN-[2-amino-4-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide
SMILESCOc1cccc2oc(-c3ccc(N(CC(C)C)N=O)c(N)c3)nc12
InChIInChI=1S/C18H20N4O3/c1-11(2)10-22(21-23)14-8-7-12(9-13(14)19)18-20-17-15(24-3)5-4-6-16(17)25-18/h4-9,11H,10,19H2,1-3H3
InChIKeyANBWGXZXULIZPO-UHFFFAOYSA-N
MW340.38 g/mol
LogP4.23
Rot. Bonds6

About N-[2-amino-4-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide

N-[2-amino-4-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide (PubChem CID 170028225) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is N-[2-amino-4-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide.

Molecular Properties

Compound NameN-[2-amino-4-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide
PubChem CID170028225
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC NameN-[2-amino-4-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide
SMILESCOc1cccc2oc(-c3ccc(N(CC(C)C)N=O)c(N)c3)nc12
InChIInChI=1S/C18H20N4O3/c1-11(2)10-22(21-23)14-8-7-12(9-13(14)19)18-20-17-15(24-3)5-4-6-16(17)25-18/h4-9,11H,10,19H2,1-3H3
InChIKeyANBWGXZXULIZPO-UHFFFAOYSA-N
XLogP4.23
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-amino-4-(4-chloro-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide
CID 170028238
2-bromo-5-(4-methoxy-1,3-benzoxazol-2-yl)aniline
CID 107813887
2-(4-fluoro-3-methoxyphenyl)-1,3-benzoxazol-4-amine
CID 81284777
2,4-dibromo-6-(4-methoxy-1,3-benzoxazol-2-yl)aniline
CID 114764858
4-chloro-2-(4-methoxy-1,3-benzoxazol-2-yl)aniline
CID 114765012
2-(4-methoxy-1,3-benzoxazol-2-yl)-6-methylaniline
CID 114764907
2-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole
CID 164628353
[2-(3-amino-4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanol
CID 83970982
5-(6-fluoro-1,3-benzoxazol-2-yl)-2-methoxyaniline
CID 63744297
2-(chloromethyl)-4-methoxy-1,3-benzoxazole
CID 11820045
4-[(2,4-dimethoxyphenyl)methoxy]-2-phenyl-1,3-benzoxazole
CID 102167898
4,6-dibromo-2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine
CID 50881708

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide?
The IUPAC name of N-[2-amino-4-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide (CID 170028225) is N-[2-amino-4-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide.
What is the SMILES notation for N-[2-amino-4-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide?
The canonical SMILES for N-[2-amino-4-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide is COc1cccc2oc(-c3ccc(N(CC(C)C)N=O)c(N)c3)nc12.
What is the InChIKey of N-[2-amino-4-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide?
The InChIKey is ANBWGXZXULIZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-11(2)10-22(21-23)14-8-7-12(9-13(14)19)18-20-17-15(24-3)5-4-6-16(17)25-18/h4-9,11H,10,19H2,1-3H3.
What are the key properties of N-[2-amino-4-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide?
N-[2-amino-4-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide has a molecular weight of 340.38 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-4-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide is sourced from PubChem (CID 170028225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).