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

C28H38N4O3 — CID 92678835

IUPACN-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide
SMILESCc1ccc(C)c(N2CCN(CCCNC(=O)CCC(=O)N3C[C@@H](C)Oc4ccccc43)CC2)c1
InChIInChI=1S/C28H38N4O3/c1-21-9-10-22(2)25(19-21)31-17-15-30(16-18-31)14-6-13-29-27(33)11-12-28(34)32-20-23(3)35-26-8-5-4-7-24(26)32/h4-5,7-10,19,23H,6,11-18,20H2,1-3H3,(H,29,33)/t23-/m1/s1
InChIKeyOXBRHBQTQFEJOF-HSZRJFAPSA-N
MW478.64 g/mol
LogP3.53
Rot. Bonds8

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

N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide (PubChem CID 92678835) 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-[(2R)-2-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-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide
PubChem CID92678835
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC NameN-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide
SMILESCc1ccc(C)c(N2CCN(CCCNC(=O)CCC(=O)N3C[C@@H](C)Oc4ccccc43)CC2)c1
InChIInChI=1S/C28H38N4O3/c1-21-9-10-22(2)25(19-21)31-17-15-30(16-18-31)14-6-13-29-27(33)11-12-28(34)32-20-23(3)35-26-8-5-4-7-24(26)32/h4-5,7-10,19,23H,6,11-18,20H2,1-3H3,(H,29,33)/t23-/m1/s1
InChIKeyOXBRHBQTQFEJOF-HSZRJFAPSA-N
XLogP3.53
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 ≤ 53.53
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-benzylpiperidin-1-yl)propyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22512875
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-[(2S)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]butanamide
CID 92678832
N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22513020
N-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22513013
4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2,4,6-trimethylphenyl)butanamide
CID 22512852
4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 22513005
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22512942
4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-ethoxyphenyl)methyl]-4-oxobutanamide
CID 22512885
2-chloro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880552
4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(4-propoxyphenyl)methyl]butanamide
CID 22512883
1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methoxypropan-1-one
CID 95051833

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-[(2R)-2-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-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide (CID 92678835) is N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-[(2R)-2-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-[(2R)-2-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-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide is Cc1ccc(C)c(N2CCN(CCCNC(=O)CCC(=O)N3C[C@@H](C)Oc4ccccc43)CC2)c1.
What is the InChIKey of N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide?
The InChIKey is OXBRHBQTQFEJOF-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-21-9-10-22(2)25(19-21)31-17-15-30(16-18-31)14-6-13-29-27(33)11-12-28(34)32-20-23(3)35-26-8-5-4-7-24(26)32/h4-5,7-10,19,23H,6,11-18,20H2,1-3H3,(H,29,33)/t23-/m1/s1.
What are the key properties of N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide?
N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide has a molecular weight of 478.64 g/mol, XLogP of 3.53, 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-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide is sourced from PubChem (CID 92678835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).