1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea

C18H22N4O2 — CID 51082988

IUPAC1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea
SMILESCN(C)c1ncccc1CNC(=O)NCC1Cc2ccccc2O1
InChIInChI=1S/C18H22N4O2/c1-22(2)17-14(7-5-9-19-17)11-20-18(23)21-12-15-10-13-6-3-4-8-16(13)24-15/h3-9,15H,10-12H2,1-2H3,(H2,20,21,23)
InChIKeyBSQSJWGNMJEDJS-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.95
Rot. Bonds5

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea (PubChem CID 51082988) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea
PubChem CID51082988
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea
SMILESCN(C)c1ncccc1CNC(=O)NCC1Cc2ccccc2O1
InChIInChI=1S/C18H22N4O2/c1-22(2)17-14(7-5-9-19-17)11-20-18(23)21-12-15-10-13-6-3-4-8-16(13)24-15/h3-9,15H,10-12H2,1-2H3,(H2,20,21,23)
InChIKeyBSQSJWGNMJEDJS-UHFFFAOYSA-N
XLogP1.95
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea
CID 94027737
1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(2-propan-2-yloxy-3-pyridinyl)methyl]urea
CID 94215493
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2-methoxy-3-pyridinyl)urea
CID 51116674
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 166180149
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(1R)-1-(5-methylfuran-2-yl)ethyl]urea
CID 94028479
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea
CID 51114097
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111104043
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea
CID 51116943
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111949649
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]urea
CID 86995980
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(2-methoxyethoxy)phenyl]urea
CID 86841892
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid
CID 62229922

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea (CID 51082988) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea is CN(C)c1ncccc1CNC(=O)NCC1Cc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea?
The InChIKey is BSQSJWGNMJEDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-22(2)17-14(7-5-9-19-17)11-20-18(23)21-12-15-10-13-6-3-4-8-16(13)24-15/h3-9,15H,10-12H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea?
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea has a molecular weight of 326.40 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 51082988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).