[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]urea

C21H25N3O3 — CID 66547786

IUPAC[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]urea
SMILESNC(=O)NC1CCN(Cc2ccc([C@H]3COc4ccccc4O3)cc2)CC1
InChIInChI=1S/C21H25N3O3/c22-21(25)23-17-9-11-24(12-10-17)13-15-5-7-16(8-6-15)20-14-26-18-3-1-2-4-19(18)27-20/h1-8,17,20H,9-14H2,(H3,22,23,25)/t20-/m1/s1
InChIKeyHUIQHYCNINCSRR-HXUWFJFHSA-N
MW367.45 g/mol
LogP2.83
Rot. Bonds4

About [1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]urea

[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]urea (PubChem CID 66547786) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is [1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]urea
PubChem CID66547786
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]urea
SMILESNC(=O)NC1CCN(Cc2ccc([C@H]3COc4ccccc4O3)cc2)CC1
InChIInChI=1S/C21H25N3O3/c22-21(25)23-17-9-11-24(12-10-17)13-15-5-7-16(8-6-15)20-14-26-18-3-1-2-4-19(18)27-20/h1-8,17,20H,9-14H2,(H3,22,23,25)/t20-/m1/s1
InChIKeyHUIQHYCNINCSRR-HXUWFJFHSA-N
XLogP2.83
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]urea with MolForge

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Launch Full Analysis

Related Compounds

N'-amino-1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboximidamide
CID 154038971
1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 66547107
N-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfonamide
CID 66547789
4-[1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]piperidin-4-yl]benzoic acid
CID 77137132
1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]-4-methylsulfanylpiperidine
CID 129107711
4-[[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methyl]benzoic acid;methyl 4-[[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methyl]benzoate
CID 159934450
8-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 78164155
(2R,3R,4R,5S)-6-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 169438113
4-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperazine-1-carboxamide
CID 78164220
[2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-yl] hydrogen carbonate
CID 129094939
N-(1-benzylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9114216
N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 72879272

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]urea?
The IUPAC name of [1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]urea (CID 66547786) is [1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]urea.
What is the SMILES notation for [1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]urea?
The canonical SMILES for [1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]urea is NC(=O)NC1CCN(Cc2ccc([C@H]3COc4ccccc4O3)cc2)CC1.
What is the InChIKey of [1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]urea?
The InChIKey is HUIQHYCNINCSRR-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25N3O3/c22-21(25)23-17-9-11-24(12-10-17)13-15-5-7-16(8-6-15)20-14-26-18-3-1-2-4-19(18)27-20/h1-8,17,20H,9-14H2,(H3,22,23,25)/t20-/m1/s1.
What are the key properties of [1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]urea?
[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]urea has a molecular weight of 367.45 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 66547786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).