N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide

C28H38N4O3 — CID 22512957

IUPACN-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCc1ccc(C)c(N2CCN(CCCNC(=O)CCC(=O)N3CCOc4ccc(C)cc43)CC2)c1
InChIInChI=1S/C28H38N4O3/c1-21-5-7-23(3)24(19-21)31-15-13-30(14-16-31)12-4-11-29-27(33)9-10-28(34)32-17-18-35-26-8-6-22(2)20-25(26)32/h5-8,19-20H,4,9-18H2,1-3H3,(H,29,33)
InChIKeyOTFYHCRFMMREDP-UHFFFAOYSA-N
MW478.64 g/mol
LogP3.45
Rot. Bonds8

About N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide

N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (PubChem CID 22512957) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
PubChem CID22512957
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC NameN-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCc1ccc(C)c(N2CCN(CCCNC(=O)CCC(=O)N3CCOc4ccc(C)cc43)CC2)c1
InChIInChI=1S/C28H38N4O3/c1-21-5-7-23(3)24(19-21)31-15-13-30(14-16-31)12-4-11-29-27(33)9-10-28(34)32-17-18-35-26-8-6-22(2)20-25(26)32/h5-8,19-20H,4,9-18H2,1-3H3,(H,29,33)
InChIKeyOTFYHCRFMMREDP-UHFFFAOYSA-N
XLogP3.45
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22512942
N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide
CID 92678835
4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(3-pyrrolidin-1-ylpropyl)butanamide
CID 22512754
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22512761
3-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 118225604
2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880523
N-(2-methylcyclohexyl)-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22512928
N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22512875
4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 3252883
3-(methylamino)-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 83632912
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-ol
CID 15572518
2-[[[4-(2,5-dimethylphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048081

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The IUPAC name of 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) is N-[3-[4-(2,5-dimethylphenyl)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-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The canonical SMILES for N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is Cc1ccc(C)c(N2CCN(CCCNC(=O)CCC(=O)N3CCOc4ccc(C)cc43)CC2)c1.
What is the InChIKey of N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The InChIKey is OTFYHCRFMMREDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-21-5-7-23(3)24(19-21)31-15-13-30(14-16-31)12-4-11-29-27(33)9-10-28(34)32-17-18-35-26-8-6-22(2)20-25(26)32/h5-8,19-20H,4,9-18H2,1-3H3,(H,29,33).
What are the key properties of N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide has a molecular weight of 478.64 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 22512957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).