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

C27H35ClN4O3 — CID 22512808

IUPACN-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCC1CN(C(=O)CCC(=O)NCCCN2CCN(Cc3ccccc3)CC2)c2cc(Cl)ccc2O1
InChIInChI=1S/C27H35ClN4O3/c1-21-19-32(24-18-23(28)8-9-25(24)35-21)27(34)11-10-26(33)29-12-5-13-30-14-16-31(17-15-30)20-22-6-3-2-4-7-22/h2-4,6-9,18,21H,5,10-17,19-20H2,1H3,(H,29,33)
InChIKeySTFRTILQSUIZEX-UHFFFAOYSA-N
MW499.06 g/mol
LogP3.56
Rot. Bonds9

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

N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (PubChem CID 22512808) has the molecular formula C27H35ClN4O3 and a molecular weight of 499.06 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
PubChem CID22512808
Molecular FormulaC27H35ClN4O3
Molecular Weight499.06 g/mol
Exact Mass498.24
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCC1CN(C(=O)CCC(=O)NCCCN2CCN(Cc3ccccc3)CC2)c2cc(Cl)ccc2O1
InChIInChI=1S/C27H35ClN4O3/c1-21-19-32(24-18-23(28)8-9-25(24)35-21)27(34)11-10-26(33)29-12-5-13-30-14-16-31(17-15-30)20-22-6-3-2-4-7-22/h2-4,6-9,18,21H,5,10-17,19-20H2,1H3,(H,29,33)
InChIKeySTFRTILQSUIZEX-UHFFFAOYSA-N
XLogP3.56
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.06
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (CID 22512808) is N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is CC1CN(C(=O)CCC(=O)NCCCN2CCN(Cc3ccccc3)CC2)c2cc(Cl)ccc2O1.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The InChIKey is STFRTILQSUIZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O3/c1-21-19-32(24-18-23(28)8-9-25(24)35-21)27(34)11-10-26(33)29-12-5-13-30-14-16-31(17-15-30)20-22-6-3-2-4-7-22/h2-4,6-9,18,21H,5,10-17,19-20H2,1H3,(H,29,33).
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide has a molecular weight of 499.06 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 22512808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).