1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[(3R)-1-methylpiperidin-3-yl]urea

C18H27N3O3 — CID 94439969

IUPAC1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[(3R)-1-methylpiperidin-3-yl]urea
SMILESC[C@H](NC(=O)N[C@@H]1CCCN(C)C1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H27N3O3/c1-13(19-18(22)20-15-5-3-8-21(2)12-15)14-6-7-16-17(11-14)24-10-4-9-23-16/h6-7,11,13,15H,3-5,8-10,12H2,1-2H3,(H2,19,20,22)/t13-,15+/m0/s1
InChIKeyJWVHPSYCMODWDO-DZGCQCFKSA-N
MW333.43 g/mol
LogP2.30
Rot. Bonds3

About 1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[(3R)-1-methylpiperidin-3-yl]urea

1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[(3R)-1-methylpiperidin-3-yl]urea (PubChem CID 94439969) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[(3R)-1-methylpiperidin-3-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[(3R)-1-methylpiperidin-3-yl]urea
PubChem CID94439969
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[(3R)-1-methylpiperidin-3-yl]urea
SMILESC[C@H](NC(=O)N[C@@H]1CCCN(C)C1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H27N3O3/c1-13(19-18(22)20-15-5-3-8-21(2)12-15)14-6-7-16-17(11-14)24-10-4-9-23-16/h6-7,11,13,15H,3-5,8-10,12H2,1-2H3,(H2,19,20,22)/t13-,15+/m0/s1
InChIKeyJWVHPSYCMODWDO-DZGCQCFKSA-N
XLogP2.30
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[(3R)-1-methylpiperidin-3-yl]urea with MolForge

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Related Compounds

1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(3R)-1-methylpiperidin-3-yl]urea
CID 94438730
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclohexylurea
CID 6466690
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylcyclohexyl)urea
CID 75833131
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylurea
CID 47139460
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 94017297
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea
CID 95774874
(3S)-3-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine-1,3-dicarboxamide
CID 39495072
(3R)-3-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine-1,3-dicarboxamide
CID 39495070
N-[1-(1-methylpiperidin-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43307584
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 39495813
(2R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2R)-2,4-dimethylpiperazin-1-yl]propanamide
CID 124731554
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea
CID 55473711

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[(3R)-1-methylpiperidin-3-yl]urea?
The IUPAC name of 1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[(3R)-1-methylpiperidin-3-yl]urea (CID 94439969) is 1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[(3R)-1-methylpiperidin-3-yl]urea.
What is the SMILES notation for 1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[(3R)-1-methylpiperidin-3-yl]urea?
The canonical SMILES for 1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[(3R)-1-methylpiperidin-3-yl]urea is C[C@H](NC(=O)N[C@@H]1CCCN(C)C1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[(3R)-1-methylpiperidin-3-yl]urea?
The InChIKey is JWVHPSYCMODWDO-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-13(19-18(22)20-15-5-3-8-21(2)12-15)14-6-7-16-17(11-14)24-10-4-9-23-16/h6-7,11,13,15H,3-5,8-10,12H2,1-2H3,(H2,19,20,22)/t13-,15+/m0/s1.
What are the key properties of 1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[(3R)-1-methylpiperidin-3-yl]urea?
1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[(3R)-1-methylpiperidin-3-yl]urea has a molecular weight of 333.43 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[(3R)-1-methylpiperidin-3-yl]urea is sourced from PubChem (CID 94439969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).