1-[1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea

C23H29N3O5 — CID 12608520

IUPAC1-[1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NC2CCN(CC(O)C3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C23H29N3O5/c1-29-18-8-6-16(7-9-18)24-23(28)25-17-10-12-26(13-11-17)14-19(27)22-15-30-20-4-2-3-5-21(20)31-22/h2-9,17,19,22,27H,10-15H2,1H3,(H2,24,25,28)
InChIKeyMFNXJAQBVWYFJU-UHFFFAOYSA-N
MW427.50 g/mol
LogP2.48
Rot. Bonds6

About 1-[1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea

1-[1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea (PubChem CID 12608520) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-[1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea
PubChem CID12608520
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name1-[1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NC2CCN(CC(O)C3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C23H29N3O5/c1-29-18-8-6-16(7-9-18)24-23(28)25-17-10-12-26(13-11-17)14-19(27)22-15-30-20-4-2-3-5-21(20)31-22/h2-9,17,19,22,27H,10-15H2,1H3,(H2,24,25,28)
InChIKeyMFNXJAQBVWYFJU-UHFFFAOYSA-N
XLogP2.48
TPSA92.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-methoxyphenyl)urea
CID 10741057
2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 54036402
2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 13393395
2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(4-methylsulfinylphenyl)acetamide
CID 54322164
1-[1-[2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-4-yl]-3-phenylurea
CID 86831832
1-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-3-phenylurea
CID 55831982
1-(4-methoxyphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 86989106
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9368332
2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 13393356
1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea
CID 67038164
1-[1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 51119941
benzene;N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[(4-methoxyphenyl)carbamoylamino]piperidin-1-yl]-N-methylacetamide
CID 142136667

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea (CID 12608520) is 1-[1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)NC2CCN(CC(O)C3COc4ccccc4O3)CC2)cc1.
What is the InChIKey of 1-[1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea?
The InChIKey is MFNXJAQBVWYFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-29-18-8-6-16(7-9-18)24-23(28)25-17-10-12-26(13-11-17)14-19(27)22-15-30-20-4-2-3-5-21(20)31-22/h2-9,17,19,22,27H,10-15H2,1H3,(H2,24,25,28).
What are the key properties of 1-[1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea?
1-[1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 427.50 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 12608520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).