1-[[(3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]piperidin-3-yl]methyl]-3-(4-methylphenyl)urea

C26H31N3O5 — CID 52871794

IUPAC1-[[(3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]piperidin-3-yl]methyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NC[C@H]2CCCN(C(=O)CCC(=O)c3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C26H31N3O5/c1-18-4-7-21(8-5-18)28-26(32)27-16-19-3-2-12-29(17-19)25(31)11-9-22(30)20-6-10-23-24(15-20)34-14-13-33-23/h4-8,10,15,19H,2-3,9,11-14,16-17H2,1H3,(H2,27,28,32)/t19-/m1/s1
InChIKeyKHPDFOLQRPOIPA-LJQANCHMSA-N
MW465.55 g/mol
LogP3.79
Rot. Bonds7

About 1-[[(3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]piperidin-3-yl]methyl]-3-(4-methylphenyl)urea

1-[[(3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]piperidin-3-yl]methyl]-3-(4-methylphenyl)urea (PubChem CID 52871794) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-[[(3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]piperidin-3-yl]methyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[[(3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]piperidin-3-yl]methyl]-3-(4-methylphenyl)urea
PubChem CID52871794
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name1-[[(3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]piperidin-3-yl]methyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NC[C@H]2CCCN(C(=O)CCC(=O)c3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C26H31N3O5/c1-18-4-7-21(8-5-18)28-26(32)27-16-19-3-2-12-29(17-19)25(31)11-9-22(30)20-6-10-23-24(15-20)34-14-13-33-23/h4-8,10,15,19H,2-3,9,11-14,16-17H2,1H3,(H2,27,28,32)/t19-/m1/s1
InChIKeyKHPDFOLQRPOIPA-LJQANCHMSA-N
XLogP3.79
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[(3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]piperidin-3-yl]methyl]-3-(4-methylphenyl)urea with MolForge

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Related Compounds

1-[[1-[5-(4-methoxyphenyl)-5-oxopentanoyl]piperidin-3-yl]methyl]-3-(4-methylphenyl)urea
CID 56508782
1-(4-methylphenyl)-3-[[1-(piperidine-4-carbonyl)piperidin-3-yl]methyl]urea
CID 119310828
1-(4-methylphenyl)-3-[[(3R)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]urea
CID 52513508
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204710
1-[[1-[3-(2-ethoxyphenyl)propanoyl]piperidin-3-yl]methyl]-3-(4-methylphenyl)urea
CID 51134750
tert-butyl (3S)-3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]piperidine-1-carboxylate
CID 97172233
1-[4-(cyclopropylmethyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 128945541
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoyl]-N-phenylpiperidine-4-carboxamide
CID 17397776
1-[[1-(4-methoxypiperidine-4-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride
CID 119761762
(3R)-N-(4-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)piperidine-1-carboxamide
CID 95093847
1-(4-methylphenyl)-3-[[(3S)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]urea
CID 52523350
1-(4-methylphenyl)-3-[[1-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperidin-3-yl]methyl]urea
CID 86888037

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]piperidin-3-yl]methyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[[(3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]piperidin-3-yl]methyl]-3-(4-methylphenyl)urea (CID 52871794) is 1-[[(3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]piperidin-3-yl]methyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[[(3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]piperidin-3-yl]methyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[[(3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]piperidin-3-yl]methyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NC[C@H]2CCCN(C(=O)CCC(=O)c3ccc4c(c3)OCCO4)C2)cc1.
What is the InChIKey of 1-[[(3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]piperidin-3-yl]methyl]-3-(4-methylphenyl)urea?
The InChIKey is KHPDFOLQRPOIPA-LJQANCHMSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-18-4-7-21(8-5-18)28-26(32)27-16-19-3-2-12-29(17-19)25(31)11-9-22(30)20-6-10-23-24(15-20)34-14-13-33-23/h4-8,10,15,19H,2-3,9,11-14,16-17H2,1H3,(H2,27,28,32)/t19-/m1/s1.
What are the key properties of 1-[[(3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]piperidin-3-yl]methyl]-3-(4-methylphenyl)urea?
1-[[(3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]piperidin-3-yl]methyl]-3-(4-methylphenyl)urea has a molecular weight of 465.55 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]piperidin-3-yl]methyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 52871794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).