4-[3-[1-[[2-(6-chloro-7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]ethyl]phenyl]-N-ethyl-N-propylbenzamide

C32H36ClN3O4 — CID 143616029

IUPAC4-[3-[1-[[2-(6-chloro-7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]ethyl]phenyl]-N-ethyl-N-propylbenzamide
SMILESCCCN(CC)C(=O)c1ccc(-c2cccc(C(C)N(C)C(=O)CN3C(=O)COc4cc(C)c(Cl)cc43)c2)cc1
InChIInChI=1S/C32H36ClN3O4/c1-6-15-35(7-2)32(39)24-13-11-23(12-14-24)26-10-8-9-25(17-26)22(4)34(5)30(37)19-36-28-18-27(33)21(3)16-29(28)40-20-31(36)38/h8-14,16-18,22H,6-7,15,19-20H2,1-5H3
InChIKeySRCHSQDRZVDKSH-UHFFFAOYSA-N
MW562.11 g/mol
LogP6.13
Rot. Bonds9

About 4-[3-[1-[[2-(6-chloro-7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]ethyl]phenyl]-N-ethyl-N-propylbenzamide

4-[3-[1-[[2-(6-chloro-7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]ethyl]phenyl]-N-ethyl-N-propylbenzamide (PubChem CID 143616029) has the molecular formula C32H36ClN3O4 and a molecular weight of 562.11 g/mol. Its IUPAC name is 4-[3-[1-[[2-(6-chloro-7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]ethyl]phenyl]-N-ethyl-N-propylbenzamide.

Molecular Properties

Compound Name4-[3-[1-[[2-(6-chloro-7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]ethyl]phenyl]-N-ethyl-N-propylbenzamide
PubChem CID143616029
Molecular FormulaC32H36ClN3O4
Molecular Weight562.11 g/mol
Exact Mass561.24
IUPAC Name4-[3-[1-[[2-(6-chloro-7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]ethyl]phenyl]-N-ethyl-N-propylbenzamide
SMILESCCCN(CC)C(=O)c1ccc(-c2cccc(C(C)N(C)C(=O)CN3C(=O)COc4cc(C)c(Cl)cc43)c2)cc1
InChIInChI=1S/C32H36ClN3O4/c1-6-15-35(7-2)32(39)24-13-11-23(12-14-24)26-10-8-9-25(17-26)22(4)34(5)30(37)19-36-28-18-27(33)21(3)16-29(28)40-20-31(36)38/h8-14,16-18,22H,6-7,15,19-20H2,1-5H3
InChIKeySRCHSQDRZVDKSH-UHFFFAOYSA-N
XLogP6.13
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.11
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[[2-(6-chloro-7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]ethyl]phenyl]-N-ethyl-N-propylbenzamide?
The IUPAC name of 4-[3-[1-[[2-(6-chloro-7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]ethyl]phenyl]-N-ethyl-N-propylbenzamide (CID 143616029) is 4-[3-[1-[[2-(6-chloro-7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]ethyl]phenyl]-N-ethyl-N-propylbenzamide.
What is the SMILES notation for 4-[3-[1-[[2-(6-chloro-7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]ethyl]phenyl]-N-ethyl-N-propylbenzamide?
The canonical SMILES for 4-[3-[1-[[2-(6-chloro-7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]ethyl]phenyl]-N-ethyl-N-propylbenzamide is CCCN(CC)C(=O)c1ccc(-c2cccc(C(C)N(C)C(=O)CN3C(=O)COc4cc(C)c(Cl)cc43)c2)cc1.
What is the InChIKey of 4-[3-[1-[[2-(6-chloro-7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]ethyl]phenyl]-N-ethyl-N-propylbenzamide?
The InChIKey is SRCHSQDRZVDKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN3O4/c1-6-15-35(7-2)32(39)24-13-11-23(12-14-24)26-10-8-9-25(17-26)22(4)34(5)30(37)19-36-28-18-27(33)21(3)16-29(28)40-20-31(36)38/h8-14,16-18,22H,6-7,15,19-20H2,1-5H3.
What are the key properties of 4-[3-[1-[[2-(6-chloro-7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]ethyl]phenyl]-N-ethyl-N-propylbenzamide?
4-[3-[1-[[2-(6-chloro-7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]ethyl]phenyl]-N-ethyl-N-propylbenzamide has a molecular weight of 562.11 g/mol, XLogP of 6.13, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[[2-(6-chloro-7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]ethyl]phenyl]-N-ethyl-N-propylbenzamide is sourced from PubChem (CID 143616029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).