1-[4-[3-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]propoxy]phenyl]hexan-1-one

C23H32N4O3 — CID 10341609

IUPAC1-[4-[3-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]propoxy]phenyl]hexan-1-one
SMILESCCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3cnc[nH]3)CC2)cc1
InChIInChI=1S/C23H32N4O3/c1-2-3-4-6-22(28)19-7-9-20(10-8-19)30-16-5-11-26-12-14-27(15-13-26)23(29)21-17-24-18-25-21/h7-10,17-18H,2-6,11-16H2,1H3,(H,24,25)
InChIKeyIVCVMDSHKKVJIF-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.40
Rot. Bonds11

About 1-[4-[3-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]propoxy]phenyl]hexan-1-one

1-[4-[3-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]propoxy]phenyl]hexan-1-one (PubChem CID 10341609) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-[4-[3-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]propoxy]phenyl]hexan-1-one.

Molecular Properties

Compound Name1-[4-[3-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]propoxy]phenyl]hexan-1-one
PubChem CID10341609
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name1-[4-[3-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]propoxy]phenyl]hexan-1-one
SMILESCCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3cnc[nH]3)CC2)cc1
InChIInChI=1S/C23H32N4O3/c1-2-3-4-6-22(28)19-7-9-20(10-8-19)30-16-5-11-26-12-14-27(15-13-26)23(29)21-17-24-18-25-21/h7-10,17-18H,2-6,11-16H2,1H3,(H,24,25)
InChIKeyIVCVMDSHKKVJIF-UHFFFAOYSA-N
XLogP3.40
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.40
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 1-[4-[3-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]propoxy]phenyl]hexan-1-one?
The IUPAC name of 1-[4-[3-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]propoxy]phenyl]hexan-1-one (CID 10341609) is 1-[4-[3-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]propoxy]phenyl]hexan-1-one.
What is the SMILES notation for 1-[4-[3-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]propoxy]phenyl]hexan-1-one?
The canonical SMILES for 1-[4-[3-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]propoxy]phenyl]hexan-1-one is CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3cnc[nH]3)CC2)cc1.
What is the InChIKey of 1-[4-[3-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]propoxy]phenyl]hexan-1-one?
The InChIKey is IVCVMDSHKKVJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-2-3-4-6-22(28)19-7-9-20(10-8-19)30-16-5-11-26-12-14-27(15-13-26)23(29)21-17-24-18-25-21/h7-10,17-18H,2-6,11-16H2,1H3,(H,24,25).
What are the key properties of 1-[4-[3-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]propoxy]phenyl]hexan-1-one?
1-[4-[3-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]propoxy]phenyl]hexan-1-one has a molecular weight of 412.53 g/mol, XLogP of 3.40, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]propoxy]phenyl]hexan-1-one is sourced from PubChem (CID 10341609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).