4-(3-chloro-4-iodobenzoyl)-N-ethylpiperazine-1-carboxamide

C14H17ClIN3O2 — CID 103734756

IUPAC4-(3-chloro-4-iodobenzoyl)-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(C(=O)c2ccc(I)c(Cl)c2)CC1
InChIInChI=1S/C14H17ClIN3O2/c1-2-17-14(21)19-7-5-18(6-8-19)13(20)10-3-4-12(16)11(15)9-10/h3-4,9H,2,5-8H2,1H3,(H,17,21)
InChIKeyJJHMULIIDHBJQZ-UHFFFAOYSA-N
MW421.67 g/mol
LogP2.43
Rot. Bonds2

About 4-(3-chloro-4-iodobenzoyl)-N-ethylpiperazine-1-carboxamide

4-(3-chloro-4-iodobenzoyl)-N-ethylpiperazine-1-carboxamide (PubChem CID 103734756) has the molecular formula C14H17ClIN3O2 and a molecular weight of 421.67 g/mol. Its IUPAC name is 4-(3-chloro-4-iodobenzoyl)-N-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-4-iodobenzoyl)-N-ethylpiperazine-1-carboxamide
PubChem CID103734756
Molecular FormulaC14H17ClIN3O2
Molecular Weight421.67 g/mol
Exact Mass421.01
IUPAC Name4-(3-chloro-4-iodobenzoyl)-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(C(=O)c2ccc(I)c(Cl)c2)CC1
InChIInChI=1S/C14H17ClIN3O2/c1-2-17-14(21)19-7-5-18(6-8-19)13(20)10-3-4-12(16)11(15)9-10/h3-4,9H,2,5-8H2,1H3,(H,17,21)
InChIKeyJJHMULIIDHBJQZ-UHFFFAOYSA-N
XLogP2.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.67
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-(4-iodobenzoyl)piperazine-1-carboxamide
CID 60698551
(3-chloro-4-iodophenyl)-piperazin-1-ylmethanone
CID 103804969
azocan-1-yl-(3-chloro-4-iodophenyl)methanone
CID 103221109
4-(2,6-dichloropyridine-4-carbonyl)-N-ethylpiperazine-1-carboxamide
CID 60716823
4-(4-bromo-3-methylbenzoyl)-N-ethylpiperazine-1-carboxamide
CID 115769535
N-ethyl-4-(2-oxo-1H-pyridine-4-carbonyl)piperazine-1-carboxamide
CID 103762745
[4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone
CID 106838833
4-(3,5-dibromobenzoyl)-N-ethylpiperazine-1-carboxamide
CID 103907498
2-[4-(3-chloro-4-iodobenzoyl)piperazin-1-yl]ethanethioamide
CID 103220794
1-(3-chloro-4-iodobenzoyl)-N-methylpiperidine-4-carboxamide
CID 103734766
N-ethyl-4-(2-iodobenzoyl)piperazine-1-carboxamide
CID 47126280
(3-chloro-4-iodophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 103734767

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-iodobenzoyl)-N-ethylpiperazine-1-carboxamide?
The IUPAC name of 4-(3-chloro-4-iodobenzoyl)-N-ethylpiperazine-1-carboxamide (CID 103734756) is 4-(3-chloro-4-iodobenzoyl)-N-ethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(3-chloro-4-iodobenzoyl)-N-ethylpiperazine-1-carboxamide?
The canonical SMILES for 4-(3-chloro-4-iodobenzoyl)-N-ethylpiperazine-1-carboxamide is CCNC(=O)N1CCN(C(=O)c2ccc(I)c(Cl)c2)CC1.
What is the InChIKey of 4-(3-chloro-4-iodobenzoyl)-N-ethylpiperazine-1-carboxamide?
The InChIKey is JJHMULIIDHBJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClIN3O2/c1-2-17-14(21)19-7-5-18(6-8-19)13(20)10-3-4-12(16)11(15)9-10/h3-4,9H,2,5-8H2,1H3,(H,17,21).
What are the key properties of 4-(3-chloro-4-iodobenzoyl)-N-ethylpiperazine-1-carboxamide?
4-(3-chloro-4-iodobenzoyl)-N-ethylpiperazine-1-carboxamide has a molecular weight of 421.67 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-iodobenzoyl)-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 103734756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).