N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

C24H30N4O4 — CID 3237740

IUPACN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCOc1ccc(N2CCN(CCNC(=O)CCN3C(=O)COc4ccccc43)CC2)cc1
InChIInChI=1S/C24H30N4O4/c1-31-20-8-6-19(7-9-20)27-16-14-26(15-17-27)13-11-25-23(29)10-12-28-21-4-2-3-5-22(21)32-18-24(28)30/h2-9H,10-18H2,1H3,(H,25,29)
InChIKeyAWQNAICZOFIXLA-UHFFFAOYSA-N
MW438.53 g/mol
LogP1.75
Rot. Bonds8

About N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 3237740) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID3237740
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC NameN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCOc1ccc(N2CCN(CCNC(=O)CCN3C(=O)COc4ccccc43)CC2)cc1
InChIInChI=1S/C24H30N4O4/c1-31-20-8-6-19(7-9-20)27-16-14-26(15-17-27)13-11-25-23(29)10-12-28-21-4-2-3-5-22(21)32-18-24(28)30/h2-9H,10-18H2,1H3,(H,25,29)
InChIKeyAWQNAICZOFIXLA-UHFFFAOYSA-N
XLogP1.75
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 3237740) is N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is COc1ccc(N2CCN(CCNC(=O)CCN3C(=O)COc4ccccc43)CC2)cc1.
What is the InChIKey of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is AWQNAICZOFIXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-31-20-8-6-19(7-9-20)27-16-14-26(15-17-27)13-11-25-23(29)10-12-28-21-4-2-3-5-22(21)32-18-24(28)30/h2-9H,10-18H2,1H3,(H,25,29).
What are the key properties of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 438.53 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 3237740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).