1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(3R)-1-methylpiperidin-3-yl]urea

C19H29N3O3 — CID 94438730

IUPAC1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(3R)-1-methylpiperidin-3-yl]urea
SMILESCC(C)[C@H](NC(=O)N[C@@H]1CCCN(C)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H29N3O3/c1-13(2)18(14-6-7-16-17(11-14)25-10-9-24-16)21-19(23)20-15-5-4-8-22(3)12-15/h6-7,11,13,15,18H,4-5,8-10,12H2,1-3H3,(H2,20,21,23)/t15-,18+/m1/s1
InChIKeyIINQLLYXSAARKU-QAPCUYQASA-N
MW347.46 g/mol
LogP2.55
Rot. Bonds4

About 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(3R)-1-methylpiperidin-3-yl]urea

1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(3R)-1-methylpiperidin-3-yl]urea (PubChem CID 94438730) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(3R)-1-methylpiperidin-3-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(3R)-1-methylpiperidin-3-yl]urea
PubChem CID94438730
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(3R)-1-methylpiperidin-3-yl]urea
SMILESCC(C)[C@H](NC(=O)N[C@@H]1CCCN(C)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H29N3O3/c1-13(2)18(14-6-7-16-17(11-14)25-10-9-24-16)21-19(23)20-15-5-4-8-22(3)12-15/h6-7,11,13,15,18H,4-5,8-10,12H2,1-3H3,(H2,20,21,23)/t15-,18+/m1/s1
InChIKeyIINQLLYXSAARKU-QAPCUYQASA-N
XLogP2.55
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[(3R)-1-methylpiperidin-3-yl]urea
CID 94439969
2-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]cyclobutyl]acetamide
CID 167942301
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 87000329
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 94017297
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3-hydroxypiperidin-1-yl)acetamide
CID 55409616
N-cyclopropyl-2-[[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-methylamino]acetamide
CID 8911245
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(2R,6R)-2,4,6-trimethylpiperazin-1-yl]acetamide
CID 124739216
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
CID 55740425
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylcyclohexyl)urea
CID 75833131
(3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,1-dioxothiolane-3-carboxamide
CID 39996519
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]bicyclo[1.1.0]butane-1-carboxamide
CID 166427422
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]propanamide
CID 11937671

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(3R)-1-methylpiperidin-3-yl]urea?
The IUPAC name of 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(3R)-1-methylpiperidin-3-yl]urea (CID 94438730) is 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(3R)-1-methylpiperidin-3-yl]urea.
What is the SMILES notation for 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(3R)-1-methylpiperidin-3-yl]urea?
The canonical SMILES for 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(3R)-1-methylpiperidin-3-yl]urea is CC(C)[C@H](NC(=O)N[C@@H]1CCCN(C)C1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(3R)-1-methylpiperidin-3-yl]urea?
The InChIKey is IINQLLYXSAARKU-QAPCUYQASA-N. The full InChI is InChI=1S/C19H29N3O3/c1-13(2)18(14-6-7-16-17(11-14)25-10-9-24-16)21-19(23)20-15-5-4-8-22(3)12-15/h6-7,11,13,15,18H,4-5,8-10,12H2,1-3H3,(H2,20,21,23)/t15-,18+/m1/s1.
What are the key properties of 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(3R)-1-methylpiperidin-3-yl]urea?
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(3R)-1-methylpiperidin-3-yl]urea has a molecular weight of 347.46 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(3R)-1-methylpiperidin-3-yl]urea is sourced from PubChem (CID 94438730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).