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

C28H37N3O3 — CID 22512946

IUPACN-[3-(4-benzylpiperidin-1-yl)propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCc1ccc2c(c1)N(C(=O)CCC(=O)NCCCN1CCC(Cc3ccccc3)CC1)CCO2
InChIInChI=1S/C28H37N3O3/c1-22-8-9-26-25(20-22)31(18-19-34-26)28(33)11-10-27(32)29-14-5-15-30-16-12-24(13-17-30)21-23-6-3-2-4-7-23/h2-4,6-9,20,24H,5,10-19,21H2,1H3,(H,29,32)
InChIKeyRJZNQJVLIVSQNQ-UHFFFAOYSA-N
MW463.62 g/mol
LogP3.96
Rot. Bonds9

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

N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (PubChem CID 22512946) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperidin-1-yl)propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
PubChem CID22512946
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC NameN-[3-(4-benzylpiperidin-1-yl)propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCc1ccc2c(c1)N(C(=O)CCC(=O)NCCCN1CCC(Cc3ccccc3)CC1)CCO2
InChIInChI=1S/C28H37N3O3/c1-22-8-9-26-25(20-22)31(18-19-34-26)28(33)11-10-27(32)29-14-5-15-30-16-12-24(13-17-30)21-23-6-3-2-4-7-23/h2-4,6-9,20,24H,5,10-19,21H2,1H3,(H,29,32)
InChIKeyRJZNQJVLIVSQNQ-UHFFFAOYSA-N
XLogP3.96
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (CID 22512946) is N-[3-(4-benzylpiperidin-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-benzylpiperidin-1-yl)propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The canonical SMILES for N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is Cc1ccc2c(c1)N(C(=O)CCC(=O)NCCCN1CCC(Cc3ccccc3)CC1)CCO2.
What is the InChIKey of N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The InChIKey is RJZNQJVLIVSQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-22-8-9-26-25(20-22)31(18-19-34-26)28(33)11-10-27(32)29-14-5-15-30-16-12-24(13-17-30)21-23-6-3-2-4-7-23/h2-4,6-9,20,24H,5,10-19,21H2,1H3,(H,29,32).
What are the key properties of N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide has a molecular weight of 463.62 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 22512946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).