4-[2-(diethylamino)-2-oxoethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,4-diazepane-1-carboxamide

C20H36N6O2 — CID 86999458

IUPAC4-[2-(diethylamino)-2-oxoethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,4-diazepane-1-carboxamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)NCCCn2nc(C)cc2C)CC1
InChIInChI=1S/C20H36N6O2/c1-5-24(6-2)19(27)16-23-10-8-11-25(14-13-23)20(28)21-9-7-12-26-18(4)15-17(3)22-26/h15H,5-14,16H2,1-4H3,(H,21,28)
InChIKeyIHDQNSSYDJXMAX-UHFFFAOYSA-N
MW392.55 g/mol
LogP1.48
Rot. Bonds8

About 4-[2-(diethylamino)-2-oxoethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,4-diazepane-1-carboxamide

4-[2-(diethylamino)-2-oxoethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,4-diazepane-1-carboxamide (PubChem CID 86999458) has the molecular formula C20H36N6O2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 4-[2-(diethylamino)-2-oxoethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(diethylamino)-2-oxoethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,4-diazepane-1-carboxamide
PubChem CID86999458
Molecular FormulaC20H36N6O2
Molecular Weight392.55 g/mol
Exact Mass392.29
IUPAC Name4-[2-(diethylamino)-2-oxoethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,4-diazepane-1-carboxamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)NCCCn2nc(C)cc2C)CC1
InChIInChI=1S/C20H36N6O2/c1-5-24(6-2)19(27)16-23-10-8-11-25(14-13-23)20(28)21-9-7-12-26-18(4)15-17(3)22-26/h15H,5-14,16H2,1-4H3,(H,21,28)
InChIKeyIHDQNSSYDJXMAX-UHFFFAOYSA-N
XLogP1.48
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]azepane-1-carboxamide
CID 115575262
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 110894833
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(2-phenoxyethyl)piperazine-1-carboxamide
CID 119064710
4-[2-(diethylamino)-2-oxoethyl]-N-(2,5-dimethylpyrazol-3-yl)piperazine-1-carboxamide
CID 60565258
1-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-N-propylpiperidine-1,4-dicarboxamide
CID 86999451
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 112803454
4-(2,4-dichlorobenzoyl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carboxamide
CID 78888150
(3S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(sulfamoylmethyl)pyrrolidine-1-carboxamide
CID 126436509
2-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 136576533
1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 19332430
1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111837575
2-(cyclopentylamino)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 115574328

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)-2-oxoethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-(diethylamino)-2-oxoethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,4-diazepane-1-carboxamide (CID 86999458) is 4-[2-(diethylamino)-2-oxoethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-(diethylamino)-2-oxoethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-(diethylamino)-2-oxoethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,4-diazepane-1-carboxamide is CCN(CC)C(=O)CN1CCCN(C(=O)NCCCn2nc(C)cc2C)CC1.
What is the InChIKey of 4-[2-(diethylamino)-2-oxoethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,4-diazepane-1-carboxamide?
The InChIKey is IHDQNSSYDJXMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O2/c1-5-24(6-2)19(27)16-23-10-8-11-25(14-13-23)20(28)21-9-7-12-26-18(4)15-17(3)22-26/h15H,5-14,16H2,1-4H3,(H,21,28).
What are the key properties of 4-[2-(diethylamino)-2-oxoethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,4-diazepane-1-carboxamide?
4-[2-(diethylamino)-2-oxoethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,4-diazepane-1-carboxamide has a molecular weight of 392.55 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)-2-oxoethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 86999458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).