6-[4-[[4-[(methyliodanuidylamino)methyl]phenyl]methyl]piperazin-1-yl]hexan-2-one

C19H31IN3O- — CID 171629649

IUPAC6-[4-[[4-[(methyliodanuidylamino)methyl]phenyl]methyl]piperazin-1-yl]hexan-2-one
SMILESC[I-]NCc1ccc(CN2CCN(CCCCC(C)=O)CC2)cc1
InChIInChI=1S/C19H31IN3O/c1-17(24)5-3-4-10-22-11-13-23(14-12-22)16-19-8-6-18(7-9-19)15-21-20-2/h6-9,21H,3-5,10-16H2,1-2H3/q-1
InChIKeyIPUYDHCVDGYLAT-UHFFFAOYSA-N
MW444.38 g/mol
LogP-0.71
Rot. Bonds10

About 6-[4-[[4-[(methyliodanuidylamino)methyl]phenyl]methyl]piperazin-1-yl]hexan-2-one

6-[4-[[4-[(methyliodanuidylamino)methyl]phenyl]methyl]piperazin-1-yl]hexan-2-one (PubChem CID 171629649) has the molecular formula C19H31IN3O- and a molecular weight of 444.38 g/mol. Its IUPAC name is 6-[4-[[4-[(methyliodanuidylamino)methyl]phenyl]methyl]piperazin-1-yl]hexan-2-one.

Molecular Properties

Compound Name6-[4-[[4-[(methyliodanuidylamino)methyl]phenyl]methyl]piperazin-1-yl]hexan-2-one
PubChem CID171629649
Molecular FormulaC19H31IN3O-
Molecular Weight444.38 g/mol
Exact Mass444.15
IUPAC Name6-[4-[[4-[(methyliodanuidylamino)methyl]phenyl]methyl]piperazin-1-yl]hexan-2-one
SMILESC[I-]NCc1ccc(CN2CCN(CCCCC(C)=O)CC2)cc1
InChIInChI=1S/C19H31IN3O/c1-17(24)5-3-4-10-22-11-13-23(14-12-22)16-19-8-6-18(7-9-19)15-21-20-2/h6-9,21H,3-5,10-16H2,1-2H3/q-1
InChIKeyIPUYDHCVDGYLAT-UHFFFAOYSA-N
XLogP-0.71
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 6-[4-[[4-[(methyliodanuidylamino)methyl]phenyl]methyl]piperazin-1-yl]hexan-2-one with MolForge

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Related Compounds

3-Methyl-1-[4-(4-methyl-benzyl)-piperazin-1-yl]-butan-1-one
CID 742522
1-(1-Benzylpiperidin-4-yl)butan-1-one
CID 793381
1-(1-Benzylpiperidin-4-yl)pentan-1-one
CID 657664
Cyclobutyl-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 1245119
1-{[4-(Aminomethyl)phenyl]methyl}piperidine-4-carboxamide
CID 16787672
4-((4-Methyl-1-piperazinyl)methyl)benzenemethanamine
CID 7537610
1-[(3s)-1-Benzylpiperidin-3-Yl]ethanone
CID 96610405
1-[4-[Benzyl(methyl)amino]butyl]piperidin-2-one
CID 134139724
1-(4-Methylbenzyl)-3-piperidinecarboxamide
CID 2846015
1-(4-Methylbenzyl)piperidin-4-one
CID 11959541
4-(4-Benzylpiperazin-1-yl)butan-2-one
CID 22120241
4-(1-Benzylpiperidin-4-yl)butan-2-one
CID 83983179

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[(methyliodanuidylamino)methyl]phenyl]methyl]piperazin-1-yl]hexan-2-one?
The IUPAC name of 6-[4-[[4-[(methyliodanuidylamino)methyl]phenyl]methyl]piperazin-1-yl]hexan-2-one (CID 171629649) is 6-[4-[[4-[(methyliodanuidylamino)methyl]phenyl]methyl]piperazin-1-yl]hexan-2-one.
What is the SMILES notation for 6-[4-[[4-[(methyliodanuidylamino)methyl]phenyl]methyl]piperazin-1-yl]hexan-2-one?
The canonical SMILES for 6-[4-[[4-[(methyliodanuidylamino)methyl]phenyl]methyl]piperazin-1-yl]hexan-2-one is C[I-]NCc1ccc(CN2CCN(CCCCC(C)=O)CC2)cc1.
What is the InChIKey of 6-[4-[[4-[(methyliodanuidylamino)methyl]phenyl]methyl]piperazin-1-yl]hexan-2-one?
The InChIKey is IPUYDHCVDGYLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31IN3O/c1-17(24)5-3-4-10-22-11-13-23(14-12-22)16-19-8-6-18(7-9-19)15-21-20-2/h6-9,21H,3-5,10-16H2,1-2H3/q-1.
What are the key properties of 6-[4-[[4-[(methyliodanuidylamino)methyl]phenyl]methyl]piperazin-1-yl]hexan-2-one?
6-[4-[[4-[(methyliodanuidylamino)methyl]phenyl]methyl]piperazin-1-yl]hexan-2-one has a molecular weight of 444.38 g/mol, XLogP of -0.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-[(methyliodanuidylamino)methyl]phenyl]methyl]piperazin-1-yl]hexan-2-one is sourced from PubChem (CID 171629649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).