1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea

C23H31N3O2 — CID 112829842

IUPAC1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
SMILESCC1CCCN(Cc2ccccc2CNC(=O)NC2CCCc3occc32)C1
InChIInChI=1S/C23H31N3O2/c1-17-6-5-12-26(15-17)16-19-8-3-2-7-18(19)14-24-23(27)25-21-9-4-10-22-20(21)11-13-28-22/h2-3,7-8,11,13,17,21H,4-6,9-10,12,14-16H2,1H3,(H2,24,25,27)
InChIKeyWKLKBUSQWDULGY-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.39
Rot. Bonds5

About 1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea

1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea (PubChem CID 112829842) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea.

Molecular Properties

Compound Name1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
PubChem CID112829842
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
SMILESCC1CCCN(Cc2ccccc2CNC(=O)NC2CCCc3occc32)C1
InChIInChI=1S/C23H31N3O2/c1-17-6-5-12-26(15-17)16-19-8-3-2-7-18(19)14-24-23(27)25-21-9-4-10-22-20(21)11-13-28-22/h2-3,7-8,11,13,17,21H,4-6,9-10,12,14-16H2,1H3,(H2,24,25,27)
InChIKeyWKLKBUSQWDULGY-UHFFFAOYSA-N
XLogP4.39
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea with MolForge

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Related Compounds

1-amino-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclohexane-1-carboxamide
CID 119845563
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 55069877
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]ethanamine
CID 62438160
4-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzene-1,4-dicarboxamide
CID 60556119
4-amino-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]pentanamide
CID 120564544
1-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
CID 941313
4-amino-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]pentanamide;dihydrochloride
CID 120564543
2-(4-acetamidophenyl)-N-[[2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]acetamide
CID 51947424
2,4-dimethyl-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 55714039
3-amino-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 119845555
1-(2,3-dihydro-1H-inden-1-yl)-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]urea
CID 51117969
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(3-methylpiperidin-1-yl)butyl]urea
CID 110911703

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The IUPAC name of 1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea (CID 112829842) is 1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea.
What is the SMILES notation for 1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The canonical SMILES for 1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea is CC1CCCN(Cc2ccccc2CNC(=O)NC2CCCc3occc32)C1.
What is the InChIKey of 1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The InChIKey is WKLKBUSQWDULGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-17-6-5-12-26(15-17)16-19-8-3-2-7-18(19)14-24-23(27)25-21-9-4-10-22-20(21)11-13-28-22/h2-3,7-8,11,13,17,21H,4-6,9-10,12,14-16H2,1H3,(H2,24,25,27).
What are the key properties of 1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea has a molecular weight of 381.52 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea is sourced from PubChem (CID 112829842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).