1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-methyl-6-oxopiperidin-3-yl)urea

C18H23N3O3 — CID 166532014

IUPAC1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-methyl-6-oxopiperidin-3-yl)urea
SMILESCc1c([C@H](C)NC(=O)NC2CCC(=O)N(C)C2)oc2ccccc12
InChIInChI=1S/C18H23N3O3/c1-11-14-6-4-5-7-15(14)24-17(11)12(2)19-18(23)20-13-8-9-16(22)21(3)10-13/h4-7,12-13H,8-10H2,1-3H3,(H2,19,20,23)/t12-,13?/m0/s1
InChIKeyZRLRFTMDJQZHKE-UEWDXFNNSA-N
MW329.40 g/mol
LogP2.72
Rot. Bonds3

About 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-methyl-6-oxopiperidin-3-yl)urea

1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-methyl-6-oxopiperidin-3-yl)urea (PubChem CID 166532014) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-methyl-6-oxopiperidin-3-yl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-methyl-6-oxopiperidin-3-yl)urea
PubChem CID166532014
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-methyl-6-oxopiperidin-3-yl)urea
SMILESCc1c([C@H](C)NC(=O)NC2CCC(=O)N(C)C2)oc2ccccc12
InChIInChI=1S/C18H23N3O3/c1-11-14-6-4-5-7-15(14)24-17(11)12(2)19-18(23)20-13-8-9-16(22)21(3)10-13/h4-7,12-13H,8-10H2,1-3H3,(H2,19,20,23)/t12-,13?/m0/s1
InChIKeyZRLRFTMDJQZHKE-UEWDXFNNSA-N
XLogP2.72
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
CID 166532852
1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)urea
CID 166532520
1-(3-methoxycyclobutyl)-3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]urea
CID 166532954
N-ethyl-3-[[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoylamino]pyrrolidine-1-carboxamide
CID 166532637
1-(1-ethylpiperidin-4-yl)-3-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]urea
CID 166532114
1-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-methylsulfonylcyclohexyl)urea
CID 166532648
N-methyl-4-[1-(3-methyl-1-benzofuran-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxamide
CID 166532094
1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-methylsulfonylcyclohexyl)urea
CID 166532576
1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(2-methyloxan-4-yl)urea
CID 166533084
1-(4-methoxyoxolan-3-yl)-3-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]urea
CID 166532863
1-[(1S)-2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(1-propan-2-ylpyrrolidin-3-yl)urea
CID 176854087
1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 166532068

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-methyl-6-oxopiperidin-3-yl)urea?
The IUPAC name of 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-methyl-6-oxopiperidin-3-yl)urea (CID 166532014) is 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-methyl-6-oxopiperidin-3-yl)urea.
What is the SMILES notation for 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-methyl-6-oxopiperidin-3-yl)urea?
The canonical SMILES for 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-methyl-6-oxopiperidin-3-yl)urea is Cc1c([C@H](C)NC(=O)NC2CCC(=O)N(C)C2)oc2ccccc12.
What is the InChIKey of 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-methyl-6-oxopiperidin-3-yl)urea?
The InChIKey is ZRLRFTMDJQZHKE-UEWDXFNNSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-11-14-6-4-5-7-15(14)24-17(11)12(2)19-18(23)20-13-8-9-16(22)21(3)10-13/h4-7,12-13H,8-10H2,1-3H3,(H2,19,20,23)/t12-,13?/m0/s1.
What are the key properties of 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-methyl-6-oxopiperidin-3-yl)urea?
1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-methyl-6-oxopiperidin-3-yl)urea has a molecular weight of 329.40 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-methyl-6-oxopiperidin-3-yl)urea is sourced from PubChem (CID 166532014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).