4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde

C17H21N3O3 — CID 109044219

IUPAC4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2ccc(C(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C17H21N3O3/c21-13-18-9-11-20(12-10-18)17(23)15-5-3-14(4-6-15)16(22)19-7-1-2-8-19/h3-6,13H,1-2,7-12H2
InChIKeyKOIKZBQJJXCBDS-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.84
Rot. Bonds3

About 4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde

4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde (PubChem CID 109044219) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
PubChem CID109044219
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2ccc(C(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C17H21N3O3/c21-13-18-9-11-20(12-10-18)17(23)15-5-3-14(4-6-15)16(22)19-7-1-2-8-19/h3-6,13H,1-2,7-12H2
InChIKeyKOIKZBQJJXCBDS-UHFFFAOYSA-N
XLogP0.84
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorobenzoyl)piperazine-1-carbaldehyde
CID 2876745
4-(4-iodobenzoyl)piperazine-1-carbaldehyde
CID 875264
4-(4-phenylbenzoyl)piperazine-1-carbaldehyde
CID 950270
4-[4-(azepane-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 3228866
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
4-(4-methylsulfonylbenzoyl)piperazine-1-carbaldehyde
CID 110764797
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
4-(6-oxopyran-3-carbonyl)piperazine-1-carbaldehyde
CID 110697449
tert-butyl N-[4-(4-formyl-1,4-diazepane-1-carbonyl)phenyl]carbamate
CID 122133359
4-(4-formylpiperazine-1-carbonyl)-N,N-dipropylbenzamide
CID 109046369
(4-isocyanatophenyl)-pyrrolidin-1-ylmethanone
CID 169352842
4-(4-amino-3-methylbenzoyl)piperazine-1-carbaldehyde
CID 28748690

Frequently Asked Questions

What is the IUPAC name of 4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde (CID 109044219) is 4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)c2ccc(C(=O)N3CCCC3)cc2)CC1.
What is the InChIKey of 4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde?
The InChIKey is KOIKZBQJJXCBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c21-13-18-9-11-20(12-10-18)17(23)15-5-3-14(4-6-15)16(22)19-7-1-2-8-19/h3-6,13H,1-2,7-12H2.
What are the key properties of 4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde?
4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde has a molecular weight of 315.37 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109044219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).