5-tert-butyl-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxamide

C20H31N3O3 — CID 91841255

IUPAC5-tert-butyl-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxamide
SMILESCC(C)(C)c1oc(C(N)=O)cc1CN1CCCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C20H31N3O3/c1-20(2,3)17-15(12-16(26-17)18(21)24)13-22-8-5-9-23(11-10-22)19(25)14-6-4-7-14/h12,14H,4-11,13H2,1-3H3,(H2,21,24)
InChIKeyPONKECPIQAPKRM-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.51
Rot. Bonds4

About 5-tert-butyl-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxamide

5-tert-butyl-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxamide (PubChem CID 91841255) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 5-tert-butyl-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxamide
PubChem CID91841255
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name5-tert-butyl-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxamide
SMILESCC(C)(C)c1oc(C(N)=O)cc1CN1CCCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C20H31N3O3/c1-20(2,3)17-15(12-16(26-17)18(21)24)13-22-8-5-9-23(11-10-22)19(25)14-6-4-7-14/h12,14H,4-11,13H2,1-3H3,(H2,21,24)
InChIKeyPONKECPIQAPKRM-UHFFFAOYSA-N
XLogP2.51
TPSA79.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-tert-butyl-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxamide with MolForge

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Related Compounds

4-[[3a-(hydroxymethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-tert-butylfuran-2-carboxamide
CID 137338047
cyclobutyl-[4-(naphthalen-1-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 171329068
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
5-tert-butyl-4-[[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]furan-2-carboxamide
CID 50969622
cyclopentyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23969373
cyclobutyl-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 113074078
cyclobutyl-[4-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 171324101
cyclobutyl-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 78870570
cyclobutyl-[4-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 135120176
cyclobutyl-[4-(isoquinolin-5-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 56707165
cyclopropyl-[4-(naphthalen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 165434097
cyclopropyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23828867

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxamide?
The IUPAC name of 5-tert-butyl-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxamide (CID 91841255) is 5-tert-butyl-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxamide?
The canonical SMILES for 5-tert-butyl-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxamide is CC(C)(C)c1oc(C(N)=O)cc1CN1CCCN(C(=O)C2CCC2)CC1.
What is the InChIKey of 5-tert-butyl-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxamide?
The InChIKey is PONKECPIQAPKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-20(2,3)17-15(12-16(26-17)18(21)24)13-22-8-5-9-23(11-10-22)19(25)14-6-4-7-14/h12,14H,4-11,13H2,1-3H3,(H2,21,24).
What are the key properties of 5-tert-butyl-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxamide?
5-tert-butyl-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 91841255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).