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

C26H33ClN4O3 — CID 22512761

IUPACN-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCOc2ccc(Cl)cc21)NCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H33ClN4O3/c27-22-7-8-24-23(19-22)31(17-18-34-24)26(33)10-9-25(32)28-11-4-12-29-13-15-30(16-14-29)20-21-5-2-1-3-6-21/h1-3,5-8,19H,4,9-18,20H2,(H,28,32)
InChIKeyASFKOVZMBKIMPB-UHFFFAOYSA-N
MW485.03 g/mol
LogP3.17
Rot. Bonds9

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

N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (PubChem CID 22512761) has the molecular formula C26H33ClN4O3 and a molecular weight of 485.03 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
PubChem CID22512761
Molecular FormulaC26H33ClN4O3
Molecular Weight485.03 g/mol
Exact Mass484.22
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCOc2ccc(Cl)cc21)NCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H33ClN4O3/c27-22-7-8-24-23(19-22)31(17-18-34-24)26(33)10-9-25(32)28-11-4-12-29-13-15-30(16-14-29)20-21-5-2-1-3-6-21/h1-3,5-8,19H,4,9-18,20H2,(H,28,32)
InChIKeyASFKOVZMBKIMPB-UHFFFAOYSA-N
XLogP3.17
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 53.17
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (CID 22512761) is N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-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-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is O=C(CCC(=O)N1CCOc2ccc(Cl)cc21)NCCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The InChIKey is ASFKOVZMBKIMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O3/c27-22-7-8-24-23(19-22)31(17-18-34-24)26(33)10-9-25(32)28-11-4-12-29-13-15-30(16-14-29)20-21-5-2-1-3-6-21/h1-3,5-8,19H,4,9-18,20H2,(H,28,32).
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide has a molecular weight of 485.03 g/mol, XLogP of 3.17, 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-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 22512761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).