1-[1-[2-methoxy-4-(1-piperidin-4-ylethoxy)benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

C28H35N3O5 — CID 19691006

IUPAC1-[1-[2-methoxy-4-(1-piperidin-4-ylethoxy)benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCOc1cc(OC(C)C2CCNCC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C28H35N3O5/c1-19(20-9-13-29-14-10-20)36-23-7-8-24(26(17-23)34-2)27(32)30-15-11-22(12-16-30)31-25-6-4-3-5-21(25)18-35-28(31)33/h3-8,17,19-20,22,29H,9-16,18H2,1-2H3
InChIKeyKQIHKLDDJJWHFE-UHFFFAOYSA-N
MW493.60 g/mol
LogP4.22
Rot. Bonds6

About 1-[1-[2-methoxy-4-(1-piperidin-4-ylethoxy)benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-[2-methoxy-4-(1-piperidin-4-ylethoxy)benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 19691006) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is 1-[1-[2-methoxy-4-(1-piperidin-4-ylethoxy)benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-[2-methoxy-4-(1-piperidin-4-ylethoxy)benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID19691006
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Name1-[1-[2-methoxy-4-(1-piperidin-4-ylethoxy)benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCOc1cc(OC(C)C2CCNCC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C28H35N3O5/c1-19(20-9-13-29-14-10-20)36-23-7-8-24(26(17-23)34-2)27(32)30-15-11-22(12-16-30)31-25-6-4-3-5-21(25)18-35-28(31)33/h3-8,17,19-20,22,29H,9-16,18H2,1-2H3
InChIKeyKQIHKLDDJJWHFE-UHFFFAOYSA-N
XLogP4.22
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-methoxy-4-(1-piperidin-4-ylethoxy)benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-[2-methoxy-4-(1-piperidin-4-ylethoxy)benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 19691006) is 1-[1-[2-methoxy-4-(1-piperidin-4-ylethoxy)benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-[2-methoxy-4-(1-piperidin-4-ylethoxy)benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-[2-methoxy-4-(1-piperidin-4-ylethoxy)benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is COc1cc(OC(C)C2CCNCC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1.
What is the InChIKey of 1-[1-[2-methoxy-4-(1-piperidin-4-ylethoxy)benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is KQIHKLDDJJWHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-19(20-9-13-29-14-10-20)36-23-7-8-24(26(17-23)34-2)27(32)30-15-11-22(12-16-30)31-25-6-4-3-5-21(25)18-35-28(31)33/h3-8,17,19-20,22,29H,9-16,18H2,1-2H3.
What are the key properties of 1-[1-[2-methoxy-4-(1-piperidin-4-ylethoxy)benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-[2-methoxy-4-(1-piperidin-4-ylethoxy)benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 493.60 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-methoxy-4-(1-piperidin-4-ylethoxy)benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 19691006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).