N-(anthracen-9-ylmethyl)-4-methoxy-1,2-benzoxazol-3-amine

C23H18N2O2 — CID 15982468

IUPACN-(anthracen-9-ylmethyl)-4-methoxy-1,2-benzoxazol-3-amine
SMILESCOc1cccc2onc(NCc3c4ccccc4cc4ccccc34)c12
InChIInChI=1S/C23H18N2O2/c1-26-20-11-6-12-21-22(20)23(25-27-21)24-14-19-17-9-4-2-7-15(17)13-16-8-3-5-10-18(16)19/h2-13H,14H2,1H3,(H,24,25)
InChIKeyBUYDZQVOZRBPGV-UHFFFAOYSA-N
MW354.41 g/mol
LogP5.75
Rot. Bonds4

About N-(anthracen-9-ylmethyl)-4-methoxy-1,2-benzoxazol-3-amine

N-(anthracen-9-ylmethyl)-4-methoxy-1,2-benzoxazol-3-amine (PubChem CID 15982468) has the molecular formula C23H18N2O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-(anthracen-9-ylmethyl)-4-methoxy-1,2-benzoxazol-3-amine.

Molecular Properties

Compound NameN-(anthracen-9-ylmethyl)-4-methoxy-1,2-benzoxazol-3-amine
PubChem CID15982468
Molecular FormulaC23H18N2O2
Molecular Weight354.41 g/mol
Exact Mass354.14
IUPAC NameN-(anthracen-9-ylmethyl)-4-methoxy-1,2-benzoxazol-3-amine
SMILESCOc1cccc2onc(NCc3c4ccccc4cc4ccccc34)c12
InChIInChI=1S/C23H18N2O2/c1-26-20-11-6-12-21-22(20)23(25-27-21)24-14-19-17-9-4-2-7-15(17)13-16-8-3-5-10-18(16)19/h2-13H,14H2,1H3,(H,24,25)
InChIKeyBUYDZQVOZRBPGV-UHFFFAOYSA-N
XLogP5.75
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.41
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(4-methoxy-1,2-benzoxazol-3-yl)benzamide
CID 67407982
3-methoxy-N-(4-methoxy-1,2-benzoxazol-3-yl)benzamide
CID 42545360
1-methoxyanthracen-9-amine
CID 23131408
N-(4-chloro-1,2-benzoxazol-3-yl)-2-methoxybenzenesulfonamide
CID 146288934
4-methoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
CID 102346383
N-(4-methoxy-1,2-benzoxazol-3-yl)oxane-4-carboxamide
CID 42545362
1-[(2-methoxynaphthalen-1-yl)methoxy]anthracene
CID 71427905
4,6-dimethoxy-N-(4-methoxy-1,2-benzoxazol-3-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 146288819
N-[(2-chloro-6-methoxyphenyl)methyl]-3-methyl-1,2,4-oxadiazol-5-amine
CID 103934009
1-(2-methoxynaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82719701
N-(anthracen-9-ylmethyl)-1-(3,5-dimethoxyphenyl)methanamine
CID 46221872
5-methoxy-2-(2-methoxynaphthalen-1-yl)chromen-4-one
CID 142743418

Frequently Asked Questions

What is the IUPAC name of N-(anthracen-9-ylmethyl)-4-methoxy-1,2-benzoxazol-3-amine?
The IUPAC name of N-(anthracen-9-ylmethyl)-4-methoxy-1,2-benzoxazol-3-amine (CID 15982468) is N-(anthracen-9-ylmethyl)-4-methoxy-1,2-benzoxazol-3-amine.
What is the SMILES notation for N-(anthracen-9-ylmethyl)-4-methoxy-1,2-benzoxazol-3-amine?
The canonical SMILES for N-(anthracen-9-ylmethyl)-4-methoxy-1,2-benzoxazol-3-amine is COc1cccc2onc(NCc3c4ccccc4cc4ccccc34)c12.
What is the InChIKey of N-(anthracen-9-ylmethyl)-4-methoxy-1,2-benzoxazol-3-amine?
The InChIKey is BUYDZQVOZRBPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O2/c1-26-20-11-6-12-21-22(20)23(25-27-21)24-14-19-17-9-4-2-7-15(17)13-16-8-3-5-10-18(16)19/h2-13H,14H2,1H3,(H,24,25).
What are the key properties of N-(anthracen-9-ylmethyl)-4-methoxy-1,2-benzoxazol-3-amine?
N-(anthracen-9-ylmethyl)-4-methoxy-1,2-benzoxazol-3-amine has a molecular weight of 354.41 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(anthracen-9-ylmethyl)-4-methoxy-1,2-benzoxazol-3-amine is sourced from PubChem (CID 15982468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).