1-ethyl-1-(furan-2-ylmethyl)-3-[(3S)-2-oxoazepan-3-yl]urea

C14H21N3O3 — CID 94058653

IUPAC1-ethyl-1-(furan-2-ylmethyl)-3-[(3S)-2-oxoazepan-3-yl]urea
SMILESCCN(Cc1ccco1)C(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C14H21N3O3/c1-2-17(10-11-6-5-9-20-11)14(19)16-12-7-3-4-8-15-13(12)18/h5-6,9,12H,2-4,7-8,10H2,1H3,(H,15,18)(H,16,19)/t12-/m0/s1
InChIKeyGTWWFOQVSGMRIU-LBPRGKRZSA-N
MW279.34 g/mol
LogP1.48
Rot. Bonds4

About 1-ethyl-1-(furan-2-ylmethyl)-3-[(3S)-2-oxoazepan-3-yl]urea

1-ethyl-1-(furan-2-ylmethyl)-3-[(3S)-2-oxoazepan-3-yl]urea (PubChem CID 94058653) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-ethyl-1-(furan-2-ylmethyl)-3-[(3S)-2-oxoazepan-3-yl]urea.

Molecular Properties

Compound Name1-ethyl-1-(furan-2-ylmethyl)-3-[(3S)-2-oxoazepan-3-yl]urea
PubChem CID94058653
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name1-ethyl-1-(furan-2-ylmethyl)-3-[(3S)-2-oxoazepan-3-yl]urea
SMILESCCN(Cc1ccco1)C(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C14H21N3O3/c1-2-17(10-11-6-5-9-20-11)14(19)16-12-7-3-4-8-15-13(12)18/h5-6,9,12H,2-4,7-8,10H2,1H3,(H,15,18)(H,16,19)/t12-/m0/s1
InChIKeyGTWWFOQVSGMRIU-LBPRGKRZSA-N
XLogP1.48
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-3-(2-oxoazepan-3-yl)urea
CID 71884581
3-cyclobutyl-1-ethyl-1-(furan-2-ylmethyl)urea
CID 115617674
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(3S)-2-oxoazepan-3-yl]urea
CID 94030533
N-ethyl-N-(furan-2-ylmethyl)azepane-2-carboxamide
CID 64563044
1-benzyl-1-methyl-3-(2-oxoazepan-3-yl)urea
CID 47248762
1-ethyl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3R)-2-oxopyrrolidin-3-yl]urea
CID 125439363
1-cyclopropyl-1-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]-3-[(3R)-2-oxoazepan-3-yl]urea
CID 94182837
1-(furan-2-ylmethyl)-3-(1-methyl-2-oxopyrrolidin-3-yl)-1-(pyridin-4-ylmethyl)urea
CID 122561606
1-[2-(dimethylamino)ethyl]-3-[(3R)-2-oxopiperidin-3-yl]-1-(thiophen-3-ylmethyl)urea
CID 125436471
1-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea
CID 94030528
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(3S)-2-oxoazepan-3-yl]urea
CID 94058373
2-[benzyl(methyl)amino]-N-[(3R)-2-oxoazepan-3-yl]acetamide
CID 94162151

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-(furan-2-ylmethyl)-3-[(3S)-2-oxoazepan-3-yl]urea?
The IUPAC name of 1-ethyl-1-(furan-2-ylmethyl)-3-[(3S)-2-oxoazepan-3-yl]urea (CID 94058653) is 1-ethyl-1-(furan-2-ylmethyl)-3-[(3S)-2-oxoazepan-3-yl]urea.
What is the SMILES notation for 1-ethyl-1-(furan-2-ylmethyl)-3-[(3S)-2-oxoazepan-3-yl]urea?
The canonical SMILES for 1-ethyl-1-(furan-2-ylmethyl)-3-[(3S)-2-oxoazepan-3-yl]urea is CCN(Cc1ccco1)C(=O)N[C@H]1CCCCNC1=O.
What is the InChIKey of 1-ethyl-1-(furan-2-ylmethyl)-3-[(3S)-2-oxoazepan-3-yl]urea?
The InChIKey is GTWWFOQVSGMRIU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-2-17(10-11-6-5-9-20-11)14(19)16-12-7-3-4-8-15-13(12)18/h5-6,9,12H,2-4,7-8,10H2,1H3,(H,15,18)(H,16,19)/t12-/m0/s1.
What are the key properties of 1-ethyl-1-(furan-2-ylmethyl)-3-[(3S)-2-oxoazepan-3-yl]urea?
1-ethyl-1-(furan-2-ylmethyl)-3-[(3S)-2-oxoazepan-3-yl]urea has a molecular weight of 279.34 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-(furan-2-ylmethyl)-3-[(3S)-2-oxoazepan-3-yl]urea is sourced from PubChem (CID 94058653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).