1-ethyl-1,4-diazepan-1-ium-1-carboxamide

C8H18N3O+ — CID 91203729

IUPAC1-ethyl-1,4-diazepan-1-ium-1-carboxamide
SMILESCC[N+]1(C(N)=O)CCCNCC1
InChIInChI=1S/C8H17N3O/c1-2-11(8(9)12)6-3-4-10-5-7-11/h10H,2-7H2,1H3,(H-,9,12)/p+1
InChIKeyBFJYFEOANOIUOQ-UHFFFAOYSA-O
MW172.25 g/mol
LogP-0.10
Rot. Bonds1

About 1-ethyl-1,4-diazepan-1-ium-1-carboxamide

1-ethyl-1,4-diazepan-1-ium-1-carboxamide (PubChem CID 91203729) has the molecular formula C8H18N3O+ and a molecular weight of 172.25 g/mol. Its IUPAC name is 1-ethyl-1,4-diazepan-1-ium-1-carboxamide.

Molecular Properties

Compound Name1-ethyl-1,4-diazepan-1-ium-1-carboxamide
PubChem CID91203729
Molecular FormulaC8H18N3O+
Molecular Weight172.25 g/mol
Exact Mass172.14
IUPAC Name1-ethyl-1,4-diazepan-1-ium-1-carboxamide
SMILESCC[N+]1(C(N)=O)CCCNCC1
InChIInChI=1S/C8H17N3O/c1-2-11(8(9)12)6-3-4-10-5-7-11/h10H,2-7H2,1H3,(H-,9,12)/p+1
InChIKeyBFJYFEOANOIUOQ-UHFFFAOYSA-O
XLogP-0.10
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-ethyl-1,4-diazepan-1-ium-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-1,4-diazepan-1-ium-1-carboxylate
CID 68851234
1-tert-butylpiperazin-1-ium-1-carboxamide
CID 67462165
2-methylpropanamide;pyrrolidine
CID 174809960
propan-2-one;pyrrolidine
CID 67819673
acetamide;piperazine
CID 18321731
acetamide;piperazine
CID 68716913
ethyl hydrogen carbonate;piperidine
CID 160926874
1-ethyl-1-methyl-7-aza-1-azoniacyclotetradecane
CID 123632627
zinc;piperidine;dicarbamothioate
CID 159035221
1-carbamimidoylpiperazin-1-ium-1-carboxamide
CID 69030693
ethane;propane;pyrrolidine
CID 91102166
acetic acid;1,4,7,10-tetrazacyclotetradecane
CID 175503843

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1,4-diazepan-1-ium-1-carboxamide?
The IUPAC name of 1-ethyl-1,4-diazepan-1-ium-1-carboxamide (CID 91203729) is 1-ethyl-1,4-diazepan-1-ium-1-carboxamide.
What is the SMILES notation for 1-ethyl-1,4-diazepan-1-ium-1-carboxamide?
The canonical SMILES for 1-ethyl-1,4-diazepan-1-ium-1-carboxamide is CC[N+]1(C(N)=O)CCCNCC1.
What is the InChIKey of 1-ethyl-1,4-diazepan-1-ium-1-carboxamide?
The InChIKey is BFJYFEOANOIUOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H17N3O/c1-2-11(8(9)12)6-3-4-10-5-7-11/h10H,2-7H2,1H3,(H-,9,12)/p+1.
What are the key properties of 1-ethyl-1,4-diazepan-1-ium-1-carboxamide?
1-ethyl-1,4-diazepan-1-ium-1-carboxamide has a molecular weight of 172.25 g/mol, XLogP of -0.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1,4-diazepan-1-ium-1-carboxamide is sourced from PubChem (CID 91203729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).