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

C17H17ClN4O2 — CID 170028238

IUPACN-[2-amino-4-(4-chloro-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide
SMILESCC(C)CN(N=O)c1ccc(-c2nc3c(Cl)cccc3o2)cc1N
InChIInChI=1S/C17H17ClN4O2/c1-10(2)9-22(21-23)14-7-6-11(8-13(14)19)17-20-16-12(18)4-3-5-15(16)24-17/h3-8,10H,9,19H2,1-2H3
InChIKeyOHLAAYFDDZHNAW-UHFFFAOYSA-N
MW344.80 g/mol
LogP4.87
Rot. Bonds5

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

N-[2-amino-4-(4-chloro-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide (PubChem CID 170028238) has the molecular formula C17H17ClN4O2 and a molecular weight of 344.80 g/mol. Its IUPAC name is N-[2-amino-4-(4-chloro-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide.

Molecular Properties

Compound NameN-[2-amino-4-(4-chloro-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide
PubChem CID170028238
Molecular FormulaC17H17ClN4O2
Molecular Weight344.80 g/mol
Exact Mass344.10
IUPAC NameN-[2-amino-4-(4-chloro-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide
SMILESCC(C)CN(N=O)c1ccc(-c2nc3c(Cl)cccc3o2)cc1N
InChIInChI=1S/C17H17ClN4O2/c1-10(2)9-22(21-23)14-7-6-11(8-13(14)19)17-20-16-12(18)4-3-5-15(16)24-17/h3-8,10H,9,19H2,1-2H3
InChIKeyOHLAAYFDDZHNAW-UHFFFAOYSA-N
XLogP4.87
TPSA84.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-(4-chloro-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide?
The IUPAC name of N-[2-amino-4-(4-chloro-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide (CID 170028238) is N-[2-amino-4-(4-chloro-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide.
What is the SMILES notation for N-[2-amino-4-(4-chloro-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide?
The canonical SMILES for N-[2-amino-4-(4-chloro-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide is CC(C)CN(N=O)c1ccc(-c2nc3c(Cl)cccc3o2)cc1N.
What is the InChIKey of N-[2-amino-4-(4-chloro-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide?
The InChIKey is OHLAAYFDDZHNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2/c1-10(2)9-22(21-23)14-7-6-11(8-13(14)19)17-20-16-12(18)4-3-5-15(16)24-17/h3-8,10H,9,19H2,1-2H3.
What are the key properties of N-[2-amino-4-(4-chloro-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide?
N-[2-amino-4-(4-chloro-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide has a molecular weight of 344.80 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-4-(4-chloro-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide is sourced from PubChem (CID 170028238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).