2-[(3-chlorophenyl)methylamino]-N-(oxolan-3-ylmethyl)-N,7-dipropyl-1,3-benzoxazole-5-carboxamide

C26H32ClN3O3 — CID 162649679

IUPAC2-[(3-chlorophenyl)methylamino]-N-(oxolan-3-ylmethyl)-N,7-dipropyl-1,3-benzoxazole-5-carboxamide
SMILESCCCc1cc(C(=O)N(CCC)CC2CCOC2)cc2nc(NCc3cccc(Cl)c3)oc12
InChIInChI=1S/C26H32ClN3O3/c1-3-6-20-13-21(25(31)30(10-4-2)16-19-9-11-32-17-19)14-23-24(20)33-26(29-23)28-15-18-7-5-8-22(27)12-18/h5,7-8,12-14,19H,3-4,6,9-11,15-17H2,1-2H3,(H,28,29)
InChIKeyVLODDZKGOZGGHO-UHFFFAOYSA-N
MW470.01 g/mol
LogP5.93
Rot. Bonds10

About 2-[(3-chlorophenyl)methylamino]-N-(oxolan-3-ylmethyl)-N,7-dipropyl-1,3-benzoxazole-5-carboxamide

2-[(3-chlorophenyl)methylamino]-N-(oxolan-3-ylmethyl)-N,7-dipropyl-1,3-benzoxazole-5-carboxamide (PubChem CID 162649679) has the molecular formula C26H32ClN3O3 and a molecular weight of 470.01 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylamino]-N-(oxolan-3-ylmethyl)-N,7-dipropyl-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylamino]-N-(oxolan-3-ylmethyl)-N,7-dipropyl-1,3-benzoxazole-5-carboxamide
PubChem CID162649679
Molecular FormulaC26H32ClN3O3
Molecular Weight470.01 g/mol
Exact Mass469.21
IUPAC Name2-[(3-chlorophenyl)methylamino]-N-(oxolan-3-ylmethyl)-N,7-dipropyl-1,3-benzoxazole-5-carboxamide
SMILESCCCc1cc(C(=O)N(CCC)CC2CCOC2)cc2nc(NCc3cccc(Cl)c3)oc12
InChIInChI=1S/C26H32ClN3O3/c1-3-6-20-13-21(25(31)30(10-4-2)16-19-9-11-32-17-19)14-23-24(20)33-26(29-23)28-15-18-7-5-8-22(27)12-18/h5,7-8,12-14,19H,3-4,6,9-11,15-17H2,1-2H3,(H,28,29)
InChIKeyVLODDZKGOZGGHO-UHFFFAOYSA-N
XLogP5.93
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.01
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylamino]-N-(oxolan-3-ylmethyl)-N,7-dipropyl-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-[(3-chlorophenyl)methylamino]-N-(oxolan-3-ylmethyl)-N,7-dipropyl-1,3-benzoxazole-5-carboxamide (CID 162649679) is 2-[(3-chlorophenyl)methylamino]-N-(oxolan-3-ylmethyl)-N,7-dipropyl-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methylamino]-N-(oxolan-3-ylmethyl)-N,7-dipropyl-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-[(3-chlorophenyl)methylamino]-N-(oxolan-3-ylmethyl)-N,7-dipropyl-1,3-benzoxazole-5-carboxamide is CCCc1cc(C(=O)N(CCC)CC2CCOC2)cc2nc(NCc3cccc(Cl)c3)oc12.
What is the InChIKey of 2-[(3-chlorophenyl)methylamino]-N-(oxolan-3-ylmethyl)-N,7-dipropyl-1,3-benzoxazole-5-carboxamide?
The InChIKey is VLODDZKGOZGGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O3/c1-3-6-20-13-21(25(31)30(10-4-2)16-19-9-11-32-17-19)14-23-24(20)33-26(29-23)28-15-18-7-5-8-22(27)12-18/h5,7-8,12-14,19H,3-4,6,9-11,15-17H2,1-2H3,(H,28,29).
What are the key properties of 2-[(3-chlorophenyl)methylamino]-N-(oxolan-3-ylmethyl)-N,7-dipropyl-1,3-benzoxazole-5-carboxamide?
2-[(3-chlorophenyl)methylamino]-N-(oxolan-3-ylmethyl)-N,7-dipropyl-1,3-benzoxazole-5-carboxamide has a molecular weight of 470.01 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylamino]-N-(oxolan-3-ylmethyl)-N,7-dipropyl-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 162649679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).