1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-(oxan-4-yl)urea

C20H29N3O4 — CID 138621978

IUPAC1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-(oxan-4-yl)urea
SMILESO=C(NC1CCOCC1)NC1CCCN(CC2COc3ccccc3O2)C1
InChIInChI=1S/C20H29N3O4/c24-20(21-15-7-10-25-11-8-15)22-16-4-3-9-23(12-16)13-17-14-26-18-5-1-2-6-19(18)27-17/h1-2,5-6,15-17H,3-4,7-14H2,(H2,21,22,24)
InChIKeyULOMPIUWJNLCAB-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.77
Rot. Bonds4

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

1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-(oxan-4-yl)urea (PubChem CID 138621978) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-(oxan-4-yl)urea.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-(oxan-4-yl)urea
PubChem CID138621978
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-(oxan-4-yl)urea
SMILESO=C(NC1CCOCC1)NC1CCCN(CC2COc3ccccc3O2)C1
InChIInChI=1S/C20H29N3O4/c24-20(21-15-7-10-25-11-8-15)22-16-4-3-9-23(12-16)13-17-14-26-18-5-1-2-6-19(18)27-17/h1-2,5-6,15-17H,3-4,7-14H2,(H2,21,22,24)
InChIKeyULOMPIUWJNLCAB-UHFFFAOYSA-N
XLogP1.77
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-phenylbutanamide
CID 138621858
[3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]amino]-2-hydroxypropyl]carbamic acid
CID 138621848
tert-butyl N-[1-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]carbamoyl]cyclopropyl]carbamate
CID 138621801
3-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]pyridine-2,3-diamine
CID 138621719
ethyl N-[1-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]amino]-1-oxo-2-phenylpropan-2-yl]carbamate
CID 138622010
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylpiperidine
CID 25174673
(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,N-dimethylpiperidin-3-amine
CID 159117101
1-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 5057406
tert-butyl N-[3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]amino]-2-hydroxypropyl]carbamate
CID 138621934
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
N-(5-chloro-2-nitrophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-amine
CID 138621594
1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]pyrrolidine-2,5-dione
CID 138621554

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-(oxan-4-yl)urea?
The IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-(oxan-4-yl)urea (CID 138621978) is 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-(oxan-4-yl)urea.
What is the SMILES notation for 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-(oxan-4-yl)urea?
The canonical SMILES for 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-(oxan-4-yl)urea is O=C(NC1CCOCC1)NC1CCCN(CC2COc3ccccc3O2)C1.
What is the InChIKey of 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-(oxan-4-yl)urea?
The InChIKey is ULOMPIUWJNLCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c24-20(21-15-7-10-25-11-8-15)22-16-4-3-9-23(12-16)13-17-14-26-18-5-1-2-6-19(18)27-17/h1-2,5-6,15-17H,3-4,7-14H2,(H2,21,22,24).
What are the key properties of 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-(oxan-4-yl)urea?
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-(oxan-4-yl)urea has a molecular weight of 375.47 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-(oxan-4-yl)urea is sourced from PubChem (CID 138621978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).