2-N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-N-phenylprop-2-ene-1,2-diamine

C22H18ClN3O — CID 118900185

IUPAC2-N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-N-phenylprop-2-ene-1,2-diamine
SMILESC=C(CNc1ccccc1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C22H18ClN3O/c1-15(14-24-18-5-3-2-4-6-18)25-19-10-7-16(8-11-19)22-26-20-13-17(23)9-12-21(20)27-22/h2-13,24-25H,1,14H2
InChIKeyKXSZOXQEVJXLKN-UHFFFAOYSA-N
MW375.86 g/mol
LogP6.19
Rot. Bonds6

About 2-N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-N-phenylprop-2-ene-1,2-diamine

2-N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-N-phenylprop-2-ene-1,2-diamine (PubChem CID 118900185) has the molecular formula C22H18ClN3O and a molecular weight of 375.86 g/mol. Its IUPAC name is 2-N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-N-phenylprop-2-ene-1,2-diamine.

Molecular Properties

Compound Name2-N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-N-phenylprop-2-ene-1,2-diamine
PubChem CID118900185
Molecular FormulaC22H18ClN3O
Molecular Weight375.86 g/mol
Exact Mass375.11
IUPAC Name2-N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-N-phenylprop-2-ene-1,2-diamine
SMILESC=C(CNc1ccccc1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C22H18ClN3O/c1-15(14-24-18-5-3-2-4-6-18)25-19-10-7-16(8-11-19)22-26-20-13-17(23)9-12-21(20)27-22/h2-13,24-25H,1,14H2
InChIKeyKXSZOXQEVJXLKN-UHFFFAOYSA-N
XLogP6.19
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.86
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-(5-chloro-1,3-benzoxazol-2-yl)aniline
CID 56737121
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
CID 1049579
2-[4-(bromomethyl)phenyl]-5-chloro-1,3-benzoxazole
CID 14074210
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-fluorobenzamide
CID 1205346
N-[4-[5-(4-chlorophenyl)-1,3-benzoxazol-2-yl]phenyl]acetamide
CID 67332633
2-(2-bromophenoxy)-N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]propanamide
CID 17172262
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 1048259
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dichlorophenyl)acetamide
CID 18225429
2-[4-(6-chloro-1,3-benzoxazol-2-yl)anilino]ethanol
CID 81433846
N-[4-(5-benzamido-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 53356244
2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethanamine
CID 43665734
2-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 1348156

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-N-phenylprop-2-ene-1,2-diamine?
The IUPAC name of 2-N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-N-phenylprop-2-ene-1,2-diamine (CID 118900185) is 2-N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-N-phenylprop-2-ene-1,2-diamine.
What is the SMILES notation for 2-N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-N-phenylprop-2-ene-1,2-diamine?
The canonical SMILES for 2-N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-N-phenylprop-2-ene-1,2-diamine is C=C(CNc1ccccc1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1.
What is the InChIKey of 2-N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-N-phenylprop-2-ene-1,2-diamine?
The InChIKey is KXSZOXQEVJXLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O/c1-15(14-24-18-5-3-2-4-6-18)25-19-10-7-16(8-11-19)22-26-20-13-17(23)9-12-21(20)27-22/h2-13,24-25H,1,14H2.
What are the key properties of 2-N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-N-phenylprop-2-ene-1,2-diamine?
2-N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-N-phenylprop-2-ene-1,2-diamine has a molecular weight of 375.86 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-1-N-phenylprop-2-ene-1,2-diamine is sourced from PubChem (CID 118900185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).