4-(furan-2-carbonyl)-N-(6-hydroxy-6-methylheptan-2-yl)-1,4-diazepane-1-carboxamide

C19H31N3O4 — CID 119066954

IUPAC4-(furan-2-carbonyl)-N-(6-hydroxy-6-methylheptan-2-yl)-1,4-diazepane-1-carboxamide
SMILESCC(CCCC(C)(C)O)NC(=O)N1CCCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C19H31N3O4/c1-15(7-4-9-19(2,3)25)20-18(24)22-11-6-10-21(12-13-22)17(23)16-8-5-14-26-16/h5,8,14-15,25H,4,6-7,9-13H2,1-3H3,(H,20,24)
InChIKeyXKQMNFOIOVULIU-UHFFFAOYSA-N
MW365.47 g/mol
LogP2.47
Rot. Bonds6

About 4-(furan-2-carbonyl)-N-(6-hydroxy-6-methylheptan-2-yl)-1,4-diazepane-1-carboxamide

4-(furan-2-carbonyl)-N-(6-hydroxy-6-methylheptan-2-yl)-1,4-diazepane-1-carboxamide (PubChem CID 119066954) has the molecular formula C19H31N3O4 and a molecular weight of 365.47 g/mol. Its IUPAC name is 4-(furan-2-carbonyl)-N-(6-hydroxy-6-methylheptan-2-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(furan-2-carbonyl)-N-(6-hydroxy-6-methylheptan-2-yl)-1,4-diazepane-1-carboxamide
PubChem CID119066954
Molecular FormulaC19H31N3O4
Molecular Weight365.47 g/mol
Exact Mass365.23
IUPAC Name4-(furan-2-carbonyl)-N-(6-hydroxy-6-methylheptan-2-yl)-1,4-diazepane-1-carboxamide
SMILESCC(CCCC(C)(C)O)NC(=O)N1CCCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C19H31N3O4/c1-15(7-4-9-19(2,3)25)20-18(24)22-11-6-10-21(12-13-22)17(23)16-8-5-14-26-16/h5,8,14-15,25H,4,6-7,9-13H2,1-3H3,(H,20,24)
InChIKeyXKQMNFOIOVULIU-UHFFFAOYSA-N
XLogP2.47
TPSA86.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(furan-2-carbonyl)-N-(6-hydroxy-6-methylheptan-2-yl)-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796817
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958407
3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxo-N-propan-2-ylpropanamide
CID 108940840
2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 51305621
tert-butyl N-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543095
N-butan-2-yl-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropanamide
CID 108941800
azepan-1-yl(furan-2-yl)methanone
CID 5200992
[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110798012
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796632
N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 112994595
N-[(E)-2,3-dimethylbut-1-enyl]-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 108914854
furan-2-yl-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 21026314

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-carbonyl)-N-(6-hydroxy-6-methylheptan-2-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(furan-2-carbonyl)-N-(6-hydroxy-6-methylheptan-2-yl)-1,4-diazepane-1-carboxamide (CID 119066954) is 4-(furan-2-carbonyl)-N-(6-hydroxy-6-methylheptan-2-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(furan-2-carbonyl)-N-(6-hydroxy-6-methylheptan-2-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(furan-2-carbonyl)-N-(6-hydroxy-6-methylheptan-2-yl)-1,4-diazepane-1-carboxamide is CC(CCCC(C)(C)O)NC(=O)N1CCCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 4-(furan-2-carbonyl)-N-(6-hydroxy-6-methylheptan-2-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is XKQMNFOIOVULIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4/c1-15(7-4-9-19(2,3)25)20-18(24)22-11-6-10-21(12-13-22)17(23)16-8-5-14-26-16/h5,8,14-15,25H,4,6-7,9-13H2,1-3H3,(H,20,24).
What are the key properties of 4-(furan-2-carbonyl)-N-(6-hydroxy-6-methylheptan-2-yl)-1,4-diazepane-1-carboxamide?
4-(furan-2-carbonyl)-N-(6-hydroxy-6-methylheptan-2-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 365.47 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-carbonyl)-N-(6-hydroxy-6-methylheptan-2-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 119066954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).