N-(3-chloropropyl)-4-formylpiperazine-1-carboxamide

C9H16ClN3O2 — CID 127572595

IUPACN-(3-chloropropyl)-4-formylpiperazine-1-carboxamide
SMILESO=CN1CCN(C(=O)NCCCCl)CC1
InChIInChI=1S/C9H16ClN3O2/c10-2-1-3-11-9(15)13-6-4-12(8-14)5-7-13/h8H,1-7H2,(H,11,15)
InChIKeyPINIZIDHUWSEML-UHFFFAOYSA-N
MW233.70 g/mol
LogP0.10
Rot. Bonds4

About N-(3-chloropropyl)-4-formylpiperazine-1-carboxamide

N-(3-chloropropyl)-4-formylpiperazine-1-carboxamide (PubChem CID 127572595) has the molecular formula C9H16ClN3O2 and a molecular weight of 233.70 g/mol. Its IUPAC name is N-(3-chloropropyl)-4-formylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-4-formylpiperazine-1-carboxamide
PubChem CID127572595
Molecular FormulaC9H16ClN3O2
Molecular Weight233.70 g/mol
Exact Mass233.09
IUPAC NameN-(3-chloropropyl)-4-formylpiperazine-1-carboxamide
SMILESO=CN1CCN(C(=O)NCCCCl)CC1
InChIInChI=1S/C9H16ClN3O2/c10-2-1-3-11-9(15)13-6-4-12(8-14)5-7-13/h8H,1-7H2,(H,11,15)
InChIKeyPINIZIDHUWSEML-UHFFFAOYSA-N
XLogP0.10
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-formyl-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 108988593
N-[2-(dimethylamino)ethyl]-4-formylpiperazine-1-carboxamide
CID 108988177
N-[6-(aziridine-1-carbonylamino)hexyl]aziridine-1-carboxamide
CID 16758
N-[2-(4-chlorophenoxy)ethyl]-4-formylpiperazine-1-carboxamide
CID 112970900
4-formyl-N-(2-phenoxyethyl)piperazine-1-carboxamide
CID 108887105
N-butylaziridine-1-carboxamide
CID 55206947
4-formyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]piperazine-1-carboxamide
CID 112974263
N-[2-(3-fluorophenoxy)ethyl]-4-formylpiperazine-1-carboxamide
CID 112970333
N-tert-butyl-4-formylpiperazine-1-carboxamide
CID 4995630
N-[(2R)-butan-2-yl]-4-formylpiperazine-1-carboxamide
CID 51386955
4-formyl-N-[(2-methoxyphenoxy)methyl]piperazine-1-carboxamide
CID 108892305
N-[(2-ethylphenoxy)methyl]-4-formylpiperazine-1-carboxamide
CID 108893412

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-4-formylpiperazine-1-carboxamide?
The IUPAC name of N-(3-chloropropyl)-4-formylpiperazine-1-carboxamide (CID 127572595) is N-(3-chloropropyl)-4-formylpiperazine-1-carboxamide.
What is the SMILES notation for N-(3-chloropropyl)-4-formylpiperazine-1-carboxamide?
The canonical SMILES for N-(3-chloropropyl)-4-formylpiperazine-1-carboxamide is O=CN1CCN(C(=O)NCCCCl)CC1.
What is the InChIKey of N-(3-chloropropyl)-4-formylpiperazine-1-carboxamide?
The InChIKey is PINIZIDHUWSEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O2/c10-2-1-3-11-9(15)13-6-4-12(8-14)5-7-13/h8H,1-7H2,(H,11,15).
What are the key properties of N-(3-chloropropyl)-4-formylpiperazine-1-carboxamide?
N-(3-chloropropyl)-4-formylpiperazine-1-carboxamide has a molecular weight of 233.70 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-4-formylpiperazine-1-carboxamide is sourced from PubChem (CID 127572595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).