1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea

C18H22N2O4 — CID 124840427

IUPAC1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
SMILESC[C@H](C[C@H](O)c1ccco1)NC(=O)NC[C@H]1Cc2ccccc2O1
InChIInChI=1S/C18H22N2O4/c1-12(9-15(21)17-7-4-8-23-17)20-18(22)19-11-14-10-13-5-2-3-6-16(13)24-14/h2-8,12,14-15,21H,9-11H2,1H3,(H2,19,20,22)/t12-,14-,15+/m1/s1
InChIKeyBYFAPCULYJYAFC-YUELXQCFSA-N
MW330.38 g/mol
LogP2.39
Rot. Bonds6

About 1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea

1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea (PubChem CID 124840427) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea.

Molecular Properties

Compound Name1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
PubChem CID124840427
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
SMILESC[C@H](C[C@H](O)c1ccco1)NC(=O)NC[C@H]1Cc2ccccc2O1
InChIInChI=1S/C18H22N2O4/c1-12(9-15(21)17-7-4-8-23-17)20-18(22)19-11-14-10-13-5-2-3-6-16(13)24-14/h2-8,12,14-15,21H,9-11H2,1H3,(H2,19,20,22)/t12-,14-,15+/m1/s1
InChIKeyBYFAPCULYJYAFC-YUELXQCFSA-N
XLogP2.39
TPSA83.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-bromophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea
CID 55629466
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-hydroxypentanamide
CID 79192348
(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-methylbutanamide
CID 79012981
3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(furan-2-ylmethyl)-1-methylurea
CID 53497871
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid
CID 62229922
N-[2-(furan-2-yl)-2-hydroxyethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 111477188
(2R)-2-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-hydroxybutanoic acid
CID 107827468
(2S)-4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-2-hydroxybutanoic acid
CID 107839616
1-[(2R,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(2-methylfuran-3-yl)methyl]urea
CID 97066307
4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-2-hydroxybutanoic acid
CID 107839615
1-[(3-ethylthiophen-2-yl)methyl]-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
CID 97225360
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
CID 97225246

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea?
The IUPAC name of 1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea (CID 124840427) is 1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea.
What is the SMILES notation for 1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea?
The canonical SMILES for 1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea is C[C@H](C[C@H](O)c1ccco1)NC(=O)NC[C@H]1Cc2ccccc2O1.
What is the InChIKey of 1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea?
The InChIKey is BYFAPCULYJYAFC-YUELXQCFSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-12(9-15(21)17-7-4-8-23-17)20-18(22)19-11-14-10-13-5-2-3-6-16(13)24-14/h2-8,12,14-15,21H,9-11H2,1H3,(H2,19,20,22)/t12-,14-,15+/m1/s1.
What are the key properties of 1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea?
1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea has a molecular weight of 330.38 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea is sourced from PubChem (CID 124840427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).