3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(5-fluoro-2-pyridinyl)methyl]-1-(1-methylpiperidin-4-yl)urea

C22H27FN4O2 — CID 169490291

IUPAC3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(5-fluoro-2-pyridinyl)methyl]-1-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C22H27FN4O2/c1-26-9-6-20(7-10-26)27(15-19-4-3-18(23)14-24-19)22(28)25-13-16-2-5-21-17(12-16)8-11-29-21/h2-5,12,14,20H,6-11,13,15H2,1H3,(H,25,28)
InChIKeyPPSQBTQKEGJNIN-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.96
Rot. Bonds5

About 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(5-fluoro-2-pyridinyl)methyl]-1-(1-methylpiperidin-4-yl)urea

3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(5-fluoro-2-pyridinyl)methyl]-1-(1-methylpiperidin-4-yl)urea (PubChem CID 169490291) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(5-fluoro-2-pyridinyl)methyl]-1-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(5-fluoro-2-pyridinyl)methyl]-1-(1-methylpiperidin-4-yl)urea
PubChem CID169490291
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(5-fluoro-2-pyridinyl)methyl]-1-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C22H27FN4O2/c1-26-9-6-20(7-10-26)27(15-19-4-3-18(23)14-24-19)22(28)25-13-16-2-5-21-17(12-16)8-11-29-21/h2-5,12,14,20H,6-11,13,15H2,1H3,(H,25,28)
InChIKeyPPSQBTQKEGJNIN-UHFFFAOYSA-N
XLogP2.96
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Rho-Kinase-IN-2
CID 155749520
4-(3-fluoranylpyridin-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 155749636
1-[(5-Fluoro-2-pyridinyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 168286940
1-[5-[4-[(E)-methoxyiminomethyl]-2,6-dimethylphenoxy]pentyl]-3-pyridin-4-ylimidazolidin-2-one
CID 11509790
1-[5-[4-[(E)-ethoxyiminomethyl]-2,6-dimethylphenoxy]pentyl]-3-pyridin-4-ylimidazolidin-2-one
CID 11697530
1-(2-(2-Ethoxyphenyl)-1-(pyridin-3-yl)ethyl)piperazine
CID 44414809
1-(6-(2-Methoxyphenyl)pyridin-3-yl)-3-(4-(piperidin-1-yl)butyl)urea
CID 44611611
1-(1,8-Diazaspiro[4.5]decan-8-yl)-2-[[2-[3,5-difluoro-2-[(2-fluoro-3-pyridinyl)methoxy]phenyl]cyclopropyl]amino]ethanone
CID 154972366
(2R)-N-[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide
CID 155438918
(2R)-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide
CID 155438923
(2R)-4-(2-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide
CID 155439052
(2R)-N-[(1R)-1-(2-fluoro-3-methoxyphenyl)ethyl]-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide
CID 155749547

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(5-fluoro-2-pyridinyl)methyl]-1-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(5-fluoro-2-pyridinyl)methyl]-1-(1-methylpiperidin-4-yl)urea (CID 169490291) is 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(5-fluoro-2-pyridinyl)methyl]-1-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(5-fluoro-2-pyridinyl)methyl]-1-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(5-fluoro-2-pyridinyl)methyl]-1-(1-methylpiperidin-4-yl)urea is CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(5-fluoro-2-pyridinyl)methyl]-1-(1-methylpiperidin-4-yl)urea?
The InChIKey is PPSQBTQKEGJNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-26-9-6-20(7-10-26)27(15-19-4-3-18(23)14-24-19)22(28)25-13-16-2-5-21-17(12-16)8-11-29-21/h2-5,12,14,20H,6-11,13,15H2,1H3,(H,25,28).
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(5-fluoro-2-pyridinyl)methyl]-1-(1-methylpiperidin-4-yl)urea?
3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(5-fluoro-2-pyridinyl)methyl]-1-(1-methylpiperidin-4-yl)urea has a molecular weight of 398.48 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(5-fluoro-2-pyridinyl)methyl]-1-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 169490291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).