1-[4-(1,3-benzoxazol-2-yl)anilino]-3-(4-chloroanilino)propan-2-ol

C22H20ClN3O2 — CID 146443282

IUPAC1-[4-(1,3-benzoxazol-2-yl)anilino]-3-(4-chloroanilino)propan-2-ol
SMILESOC(CNc1ccc(Cl)cc1)CNc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C22H20ClN3O2/c23-16-7-11-18(12-8-16)25-14-19(27)13-24-17-9-5-15(6-10-17)22-26-20-3-1-2-4-21(20)28-22/h1-12,19,24-25,27H,13-14H2
InChIKeyBNCVDFWLDCNUAT-UHFFFAOYSA-N
MW393.87 g/mol
LogP5.03
Rot. Bonds7

About 1-[4-(1,3-benzoxazol-2-yl)anilino]-3-(4-chloroanilino)propan-2-ol

1-[4-(1,3-benzoxazol-2-yl)anilino]-3-(4-chloroanilino)propan-2-ol (PubChem CID 146443282) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 1-[4-(1,3-benzoxazol-2-yl)anilino]-3-(4-chloroanilino)propan-2-ol.

Molecular Properties

Compound Name1-[4-(1,3-benzoxazol-2-yl)anilino]-3-(4-chloroanilino)propan-2-ol
PubChem CID146443282
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name1-[4-(1,3-benzoxazol-2-yl)anilino]-3-(4-chloroanilino)propan-2-ol
SMILESOC(CNc1ccc(Cl)cc1)CNc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C22H20ClN3O2/c23-16-7-11-18(12-8-16)25-14-19(27)13-24-17-9-5-15(6-10-17)22-26-20-3-1-2-4-21(20)28-22/h1-12,19,24-25,27H,13-14H2
InChIKeyBNCVDFWLDCNUAT-UHFFFAOYSA-N
XLogP5.03
TPSA70.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)anilino]-3-(4-chloroanilino)propan-2-ol?
The IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)anilino]-3-(4-chloroanilino)propan-2-ol (CID 146443282) is 1-[4-(1,3-benzoxazol-2-yl)anilino]-3-(4-chloroanilino)propan-2-ol.
What is the SMILES notation for 1-[4-(1,3-benzoxazol-2-yl)anilino]-3-(4-chloroanilino)propan-2-ol?
The canonical SMILES for 1-[4-(1,3-benzoxazol-2-yl)anilino]-3-(4-chloroanilino)propan-2-ol is OC(CNc1ccc(Cl)cc1)CNc1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of 1-[4-(1,3-benzoxazol-2-yl)anilino]-3-(4-chloroanilino)propan-2-ol?
The InChIKey is BNCVDFWLDCNUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c23-16-7-11-18(12-8-16)25-14-19(27)13-24-17-9-5-15(6-10-17)22-26-20-3-1-2-4-21(20)28-22/h1-12,19,24-25,27H,13-14H2.
What are the key properties of 1-[4-(1,3-benzoxazol-2-yl)anilino]-3-(4-chloroanilino)propan-2-ol?
1-[4-(1,3-benzoxazol-2-yl)anilino]-3-(4-chloroanilino)propan-2-ol has a molecular weight of 393.87 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzoxazol-2-yl)anilino]-3-(4-chloroanilino)propan-2-ol is sourced from PubChem (CID 146443282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).