N-[2-(4-methylpiperazin-1-yl)ethyl]carbamoyl iodide

C8H16IN3O — CID 138462768

IUPACN-[2-(4-methylpiperazin-1-yl)ethyl]carbamoyl iodide
SMILESCN1CCN(CCNC(=O)I)CC1
InChIInChI=1S/C8H16IN3O/c1-11-4-6-12(7-5-11)3-2-10-8(9)13/h2-7H2,1H3,(H,10,13)
InChIKeyJGUJAVMXMXJQSD-UHFFFAOYSA-N
MW297.14 g/mol
LogP0.38
Rot. Bonds3

About N-[2-(4-methylpiperazin-1-yl)ethyl]carbamoyl iodide

N-[2-(4-methylpiperazin-1-yl)ethyl]carbamoyl iodide (PubChem CID 138462768) has the molecular formula C8H16IN3O and a molecular weight of 297.14 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)ethyl]carbamoyl iodide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)ethyl]carbamoyl iodide
PubChem CID138462768
Molecular FormulaC8H16IN3O
Molecular Weight297.14 g/mol
Exact Mass297.03
IUPAC NameN-[2-(4-methylpiperazin-1-yl)ethyl]carbamoyl iodide
SMILESCN1CCN(CCNC(=O)I)CC1
InChIInChI=1S/C8H16IN3O/c1-11-4-6-12(7-5-11)3-2-10-8(9)13/h2-7H2,1H3,(H,10,13)
InChIKeyJGUJAVMXMXJQSD-UHFFFAOYSA-N
XLogP0.38
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.14
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_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-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]urea
CID 59006454
ethane;2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]propanamide
CID 178091821
3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropanoic acid
CID 62230217
2-(methylamino)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 60925043
(2R)-2-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]propanamide
CID 78972093
N-(2-aminoethyl)-N'-[2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 54861073
N-[2-(4-methylpiperazin-1-yl)ethyl]but-2-enamide
CID 112724016
1-(3-aminopropyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]urea
CID 117235833
ethane;ethyl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate
CID 156869233
3-amino-2,2-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]propanamide;trihydrochloride
CID 119901189
N-[4-(4-methylpiperazin-1-yl)butyl]acetamide
CID 110459248
N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(prop-2-enylamino)acetamide
CID 79285589

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]carbamoyl iodide?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]carbamoyl iodide (CID 138462768) is N-[2-(4-methylpiperazin-1-yl)ethyl]carbamoyl iodide.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)ethyl]carbamoyl iodide?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)ethyl]carbamoyl iodide is CN1CCN(CCNC(=O)I)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)ethyl]carbamoyl iodide?
The InChIKey is JGUJAVMXMXJQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16IN3O/c1-11-4-6-12(7-5-11)3-2-10-8(9)13/h2-7H2,1H3,(H,10,13).
What are the key properties of N-[2-(4-methylpiperazin-1-yl)ethyl]carbamoyl iodide?
N-[2-(4-methylpiperazin-1-yl)ethyl]carbamoyl iodide has a molecular weight of 297.14 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)ethyl]carbamoyl iodide is sourced from PubChem (CID 138462768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).