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

C29H39N3O3 — CID 22512875

IUPACN-[3-(4-benzylpiperidin-1-yl)propyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCc1ccc2c(c1)N(C(=O)CCC(=O)NCCCN1CCC(Cc3ccccc3)CC1)CC(C)O2
InChIInChI=1S/C29H39N3O3/c1-22-9-10-27-26(19-22)32(21-23(2)35-27)29(34)12-11-28(33)30-15-6-16-31-17-13-25(14-18-31)20-24-7-4-3-5-8-24/h3-5,7-10,19,23,25H,6,11-18,20-21H2,1-2H3,(H,30,33)
InChIKeyJOBRTBXPALBZGF-UHFFFAOYSA-N
MW477.65 g/mol
LogP4.35
Rot. Bonds9

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

N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (PubChem CID 22512875) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperidin-1-yl)propyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
PubChem CID22512875
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC NameN-[3-(4-benzylpiperidin-1-yl)propyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCc1ccc2c(c1)N(C(=O)CCC(=O)NCCCN1CCC(Cc3ccccc3)CC1)CC(C)O2
InChIInChI=1S/C29H39N3O3/c1-22-9-10-27-26(19-22)32(21-23(2)35-27)29(34)12-11-28(33)30-15-6-16-31-17-13-25(14-18-31)20-24-7-4-3-5-8-24/h3-5,7-10,19,23,25H,6,11-18,20-21H2,1-2H3,(H,30,33)
InChIKeyJOBRTBXPALBZGF-UHFFFAOYSA-N
XLogP4.35
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 54.35
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-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (CID 22512875) is N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.
What is the SMILES notation for N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The canonical SMILES for N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is Cc1ccc2c(c1)N(C(=O)CCC(=O)NCCCN1CCC(Cc3ccccc3)CC1)CC(C)O2.
What is the InChIKey of N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The InChIKey is JOBRTBXPALBZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-22-9-10-27-26(19-22)32(21-23(2)35-27)29(34)12-11-28(33)30-15-6-16-31-17-13-25(14-18-31)20-24-7-4-3-5-8-24/h3-5,7-10,19,23,25H,6,11-18,20-21H2,1-2H3,(H,30,33).
What are the key properties of N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide has a molecular weight of 477.65 g/mol, XLogP of 4.35, 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-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 22512875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).