N-(3-bromophenyl)-2-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]acetamide

C14H19BrN4O+2 — CID 7303037

IUPACN-(3-bromophenyl)-2-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]acetamide
SMILESN#CC[NH+]1CC[NH+](CC(=O)Nc2cccc(Br)c2)CC1
InChIInChI=1S/C14H17BrN4O/c15-12-2-1-3-13(10-12)17-14(20)11-19-8-6-18(5-4-16)7-9-19/h1-3,10H,5-9,11H2,(H,17,20)/p+2
InChIKeyPLECSRSWWMWEHC-UHFFFAOYSA-P
MW339.24 g/mol
LogP-1.31
Rot. Bonds4

About N-(3-bromophenyl)-2-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]acetamide

N-(3-bromophenyl)-2-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]acetamide (PubChem CID 7303037) has the molecular formula C14H19BrN4O+2 and a molecular weight of 339.24 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]acetamide
PubChem CID7303037
Molecular FormulaC14H19BrN4O+2
Molecular Weight339.24 g/mol
Exact Mass338.07
IUPAC NameN-(3-bromophenyl)-2-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]acetamide
SMILESN#CC[NH+]1CC[NH+](CC(=O)Nc2cccc(Br)c2)CC1
InChIInChI=1S/C14H17BrN4O/c15-12-2-1-3-13(10-12)17-14(20)11-19-8-6-18(5-4-16)7-9-19/h1-3,10H,5-9,11H2,(H,17,20)/p+2
InChIKeyPLECSRSWWMWEHC-UHFFFAOYSA-P
XLogP-1.31
TPSA61.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromophenyl)-2-cyanoacetamide
CID 846049
N-(3-bromophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2161088
N-(3-bromophenyl)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 8930273
N-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2117154
N'-(3-bromophenyl)-N-phenylpropanediamide
CID 108952873
N-(3-bromophenyl)-2-[4-(cyanomethyl)anilino]acetamide
CID 60661792
N-(3-bromophenyl)-2-(4-cyanoanilino)acetamide
CID 26437461
2-(azepan-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8895949
2-[4-[(3-bromophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-cyclopropylacetamide
CID 9237112
N-[2-(3-bromoanilino)-2-oxoethyl]propanamide
CID 113000509
N-(3-cyanophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 8688681
N-(3-bromophenyl)-3-(2-cyanoanilino)propanamide
CID 109042155

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(3-bromophenyl)-2-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]acetamide (CID 7303037) is N-(3-bromophenyl)-2-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(3-bromophenyl)-2-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]acetamide is N#CC[NH+]1CC[NH+](CC(=O)Nc2cccc(Br)c2)CC1.
What is the InChIKey of N-(3-bromophenyl)-2-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is PLECSRSWWMWEHC-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H17BrN4O/c15-12-2-1-3-13(10-12)17-14(20)11-19-8-6-18(5-4-16)7-9-19/h1-3,10H,5-9,11H2,(H,17,20)/p+2.
What are the key properties of N-(3-bromophenyl)-2-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]acetamide?
N-(3-bromophenyl)-2-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 339.24 g/mol, XLogP of -1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 7303037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).