N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide

C27H36N4O4 — CID 22512942

IUPACN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCOc1ccc(N2CCN(CCCNC(=O)CCC(=O)N3CCOc4ccc(C)cc43)CC2)cc1
InChIInChI=1S/C27H36N4O4/c1-21-4-9-25-24(20-21)31(18-19-35-25)27(33)11-10-26(32)28-12-3-13-29-14-16-30(17-15-29)22-5-7-23(34-2)8-6-22/h4-9,20H,3,10-19H2,1-2H3,(H,28,32)
InChIKeyBBLMDBIDHTYQEC-UHFFFAOYSA-N
MW480.61 g/mol
LogP2.84
Rot. Bonds9

About N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide

N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (PubChem CID 22512942) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
PubChem CID22512942
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC NameN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCOc1ccc(N2CCN(CCCNC(=O)CCC(=O)N3CCOc4ccc(C)cc43)CC2)cc1
InChIInChI=1S/C27H36N4O4/c1-21-4-9-25-24(20-21)31(18-19-35-25)27(33)11-10-26(32)28-12-3-13-29-14-16-30(17-15-29)22-5-7-23(34-2)8-6-22/h4-9,20H,3,10-19H2,1-2H3,(H,28,32)
InChIKeyBBLMDBIDHTYQEC-UHFFFAOYSA-N
XLogP2.84
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22512957
4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(3-pyrrolidin-1-ylpropyl)butanamide
CID 22512754
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,5-dimethylbenzamide
CID 42224706
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42390316
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22512761
5-(4-methoxyphenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-5-oxopentanamide
CID 55911151
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-(4-methoxyphenyl)propanamide
CID 42224826
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
CID 46503338
N'-(3,5-dimethylphenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42390295
3-(4-methoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]propanamide
CID 42224410
(4-methoxyphenyl)-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 110639161
N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-N-methyloxamide
CID 42390380

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The IUPAC name of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (CID 22512942) is N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.
What is the SMILES notation for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The canonical SMILES for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is COc1ccc(N2CCN(CCCNC(=O)CCC(=O)N3CCOc4ccc(C)cc43)CC2)cc1.
What is the InChIKey of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The InChIKey is BBLMDBIDHTYQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-21-4-9-25-24(20-21)31(18-19-35-25)27(33)11-10-26(32)28-12-3-13-29-14-16-30(17-15-29)22-5-7-23(34-2)8-6-22/h4-9,20H,3,10-19H2,1-2H3,(H,28,32).
What are the key properties of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide has a molecular weight of 480.61 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 22512942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).