(4-benzyl-2-methyl-1,4-diazepan-1-yl)-[5-(hydroxymethyl)furan-3-yl]methanone

C19H24N2O3 — CID 126824447

IUPAC(4-benzyl-2-methyl-1,4-diazepan-1-yl)-[5-(hydroxymethyl)furan-3-yl]methanone
SMILESCC1CN(Cc2ccccc2)CCCN1C(=O)c1coc(CO)c1
InChIInChI=1S/C19H24N2O3/c1-15-11-20(12-16-6-3-2-4-7-16)8-5-9-21(15)19(23)17-10-18(13-22)24-14-17/h2-4,6-7,10,14-15,22H,5,8-9,11-13H2,1H3
InChIKeyXNYJAJHDEUJKGS-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.51
Rot. Bonds4

About (4-benzyl-2-methyl-1,4-diazepan-1-yl)-[5-(hydroxymethyl)furan-3-yl]methanone

(4-benzyl-2-methyl-1,4-diazepan-1-yl)-[5-(hydroxymethyl)furan-3-yl]methanone (PubChem CID 126824447) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is (4-benzyl-2-methyl-1,4-diazepan-1-yl)-[5-(hydroxymethyl)furan-3-yl]methanone.

Molecular Properties

Compound Name(4-benzyl-2-methyl-1,4-diazepan-1-yl)-[5-(hydroxymethyl)furan-3-yl]methanone
PubChem CID126824447
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name(4-benzyl-2-methyl-1,4-diazepan-1-yl)-[5-(hydroxymethyl)furan-3-yl]methanone
SMILESCC1CN(Cc2ccccc2)CCCN1C(=O)c1coc(CO)c1
InChIInChI=1S/C19H24N2O3/c1-15-11-20(12-16-6-3-2-4-7-16)8-5-9-21(15)19(23)17-10-18(13-22)24-14-17/h2-4,6-7,10,14-15,22H,5,8-9,11-13H2,1H3
InChIKeyXNYJAJHDEUJKGS-UHFFFAOYSA-N
XLogP2.51
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222
(4-benzyl-2-methylpiperazin-1-yl)-phenylmethanone
CID 10708948
5-(4-benzyl-2-methyl-1,4-diazepane-1-carbonyl)thiophene-3-carboxamide
CID 136527442
[(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone
CID 100647026
[(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 95635280
3-[(2R)-4-benzyl-2-methyl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
CID 95635367
2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxo-N-phenylacetamide
CID 75467745
4-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,4-diazepane-1-carboxamide
CID 127350004
6-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 136580423
4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-methyl-4-oxobutanenitrile
CID 126826712
2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)acetic acid
CID 119137919
(E)-1-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-pyridin-4-ylprop-2-en-1-one
CID 75407691

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-2-methyl-1,4-diazepan-1-yl)-[5-(hydroxymethyl)furan-3-yl]methanone?
The IUPAC name of (4-benzyl-2-methyl-1,4-diazepan-1-yl)-[5-(hydroxymethyl)furan-3-yl]methanone (CID 126824447) is (4-benzyl-2-methyl-1,4-diazepan-1-yl)-[5-(hydroxymethyl)furan-3-yl]methanone.
What is the SMILES notation for (4-benzyl-2-methyl-1,4-diazepan-1-yl)-[5-(hydroxymethyl)furan-3-yl]methanone?
The canonical SMILES for (4-benzyl-2-methyl-1,4-diazepan-1-yl)-[5-(hydroxymethyl)furan-3-yl]methanone is CC1CN(Cc2ccccc2)CCCN1C(=O)c1coc(CO)c1.
What is the InChIKey of (4-benzyl-2-methyl-1,4-diazepan-1-yl)-[5-(hydroxymethyl)furan-3-yl]methanone?
The InChIKey is XNYJAJHDEUJKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-15-11-20(12-16-6-3-2-4-7-16)8-5-9-21(15)19(23)17-10-18(13-22)24-14-17/h2-4,6-7,10,14-15,22H,5,8-9,11-13H2,1H3.
What are the key properties of (4-benzyl-2-methyl-1,4-diazepan-1-yl)-[5-(hydroxymethyl)furan-3-yl]methanone?
(4-benzyl-2-methyl-1,4-diazepan-1-yl)-[5-(hydroxymethyl)furan-3-yl]methanone has a molecular weight of 328.41 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 (4-benzyl-2-methyl-1,4-diazepan-1-yl)-[5-(hydroxymethyl)furan-3-yl]methanone is sourced from PubChem (CID 126824447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).