4-acetyl-N-butyl-N'-(3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboximidamide

C18H32N6O — CID 75462612

IUPAC4-acetyl-N-butyl-N'-(3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboximidamide
SMILESCCCCN/C(=N\CCCn1cccn1)N1CCCN(C(C)=O)CC1
InChIInChI=1S/C18H32N6O/c1-3-4-8-19-18(20-9-5-13-24-14-6-10-21-24)23-12-7-11-22(15-16-23)17(2)25/h6,10,14H,3-5,7-9,11-13,15-16H2,1-2H3,(H,19,20)
InChIKeyDJZZQRBLJRSPFL-UHFFFAOYSA-N
MW348.50 g/mol
LogP1.57
Rot. Bonds7

About 4-acetyl-N-butyl-N'-(3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboximidamide

4-acetyl-N-butyl-N'-(3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboximidamide (PubChem CID 75462612) has the molecular formula C18H32N6O and a molecular weight of 348.50 g/mol. Its IUPAC name is 4-acetyl-N-butyl-N'-(3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N-butyl-N'-(3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboximidamide
PubChem CID75462612
Molecular FormulaC18H32N6O
Molecular Weight348.50 g/mol
Exact Mass348.26
IUPAC Name4-acetyl-N-butyl-N'-(3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboximidamide
SMILESCCCCN/C(=N\CCCn1cccn1)N1CCCN(C(C)=O)CC1
InChIInChI=1S/C18H32N6O/c1-3-4-8-19-18(20-9-5-13-24-14-6-10-21-24)23-12-7-11-22(15-16-23)17(2)25/h6,10,14H,3-5,7-9,11-13,15-16H2,1-2H3,(H,19,20)
InChIKeyDJZZQRBLJRSPFL-UHFFFAOYSA-N
XLogP1.57
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboximidamide
CID 110934489
4-acetyl-N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963854
N'-methyl-N-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110934488
N'-methyl-N-(3-pyrazol-1-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206750
4-acetyl-N-ethyl-N'-pentylpiperazine-1-carboximidamide;hydroiodide
CID 110963136
4-acetyl-N-ethyl-N'-(3-imidazol-1-ylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 110963148
N-ethyl-4-(furan-2-carbonyl)-N'-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide
CID 111167297
1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111161055
4-acetyl-N-ethyl-N'-nonylpiperazine-1-carboximidamide;hydroiodide
CID 110963690
4-acetyl-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 110962613
N',3-dimethyl-N-(3-pyrazol-1-ylpropyl)piperidine-1-carboximidamide
CID 111143810
methyl 1-[N-ethyl-N'-(2-pyrazol-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111255305

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-butyl-N'-(3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboximidamide?
The IUPAC name of 4-acetyl-N-butyl-N'-(3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboximidamide (CID 75462612) is 4-acetyl-N-butyl-N'-(3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N-butyl-N'-(3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboximidamide?
The canonical SMILES for 4-acetyl-N-butyl-N'-(3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboximidamide is CCCCN/C(=N\CCCn1cccn1)N1CCCN(C(C)=O)CC1.
What is the InChIKey of 4-acetyl-N-butyl-N'-(3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboximidamide?
The InChIKey is DJZZQRBLJRSPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O/c1-3-4-8-19-18(20-9-5-13-24-14-6-10-21-24)23-12-7-11-22(15-16-23)17(2)25/h6,10,14H,3-5,7-9,11-13,15-16H2,1-2H3,(H,19,20).
What are the key properties of 4-acetyl-N-butyl-N'-(3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboximidamide?
4-acetyl-N-butyl-N'-(3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboximidamide has a molecular weight of 348.50 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-butyl-N'-(3-pyrazol-1-ylpropyl)-1,4-diazepane-1-carboximidamide is sourced from PubChem (CID 75462612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).