1-(1-benzylpiperidin-4-yl)-4-(2-iodopropan-2-yl)piperazine

C19H30IN3 — CID 163881798

IUPAC1-(1-benzylpiperidin-4-yl)-4-(2-iodopropan-2-yl)piperazine
SMILESCC(C)(I)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C19H30IN3/c1-19(2,20)23-14-12-22(13-15-23)18-8-10-21(11-9-18)16-17-6-4-3-5-7-17/h3-7,18H,8-16H2,1-2H3
InChIKeyPTWHAKPRKZRWAX-UHFFFAOYSA-N
MW427.37 g/mol
LogP3.44
Rot. Bonds4

About 1-(1-benzylpiperidin-4-yl)-4-(2-iodopropan-2-yl)piperazine

1-(1-benzylpiperidin-4-yl)-4-(2-iodopropan-2-yl)piperazine (PubChem CID 163881798) has the molecular formula C19H30IN3 and a molecular weight of 427.37 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-4-(2-iodopropan-2-yl)piperazine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-4-(2-iodopropan-2-yl)piperazine
PubChem CID163881798
Molecular FormulaC19H30IN3
Molecular Weight427.37 g/mol
Exact Mass427.15
IUPAC Name1-(1-benzylpiperidin-4-yl)-4-(2-iodopropan-2-yl)piperazine
SMILESCC(C)(I)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C19H30IN3/c1-19(2,20)23-14-12-22(13-15-23)18-8-10-21(11-9-18)16-17-6-4-3-5-7-17/h3-7,18H,8-16H2,1-2H3
InChIKeyPTWHAKPRKZRWAX-UHFFFAOYSA-N
XLogP3.44
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzylpiperidin-4-yl)-4-tert-butylpiperazine
CID 68898535
1-benzyl-4-cyclopropylpiperazine
CID 69195043
1-(1-benzylpiperidin-4-yl)azocane
CID 2846402
1-benzyl-4-(4-tert-butylcyclohexyl)piperazine
CID 2846257
1-benzyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazine
CID 1334692
1-(1-benzylpiperidin-4-yl)-4-butylpiperazine
CID 68897580
1-(1-benzylpiperidin-4-yl)piperidin-4-ol
CID 67272846
1-(1-benzylpiperidin-4-yl)-4-[(2R)-butan-2-yl]piperazine
CID 796148
4-[2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]ethyl]morpholine
CID 171913248
1-(1-benzylpiperidin-4-yl)-4-[(3-fluorophenyl)methyl]piperazine
CID 1361233
3-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-N,N-dimethylpropan-1-amine
CID 21109896
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 1148292

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-(2-iodopropan-2-yl)piperazine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-(2-iodopropan-2-yl)piperazine (CID 163881798) is 1-(1-benzylpiperidin-4-yl)-4-(2-iodopropan-2-yl)piperazine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-4-(2-iodopropan-2-yl)piperazine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-4-(2-iodopropan-2-yl)piperazine is CC(C)(I)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-4-(2-iodopropan-2-yl)piperazine?
The InChIKey is PTWHAKPRKZRWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30IN3/c1-19(2,20)23-14-12-22(13-15-23)18-8-10-21(11-9-18)16-17-6-4-3-5-7-17/h3-7,18H,8-16H2,1-2H3.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-4-(2-iodopropan-2-yl)piperazine?
1-(1-benzylpiperidin-4-yl)-4-(2-iodopropan-2-yl)piperazine has a molecular weight of 427.37 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-4-(2-iodopropan-2-yl)piperazine is sourced from PubChem (CID 163881798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).