1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-(3-methylphenyl)urea

C17H24N2O3 — CID 18583825

IUPAC1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NCC2COC3(CCCCC3)O2)c1
InChIInChI=1S/C17H24N2O3/c1-13-6-5-7-14(10-13)19-16(20)18-11-15-12-21-17(22-15)8-3-2-4-9-17/h5-7,10,15H,2-4,8-9,11-12H2,1H3,(H2,18,19,20)
InChIKeyYPWYDPHCQNLGPT-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.19
Rot. Bonds3

About 1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-(3-methylphenyl)urea

1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-(3-methylphenyl)urea (PubChem CID 18583825) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-(3-methylphenyl)urea
PubChem CID18583825
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NCC2COC3(CCCCC3)O2)c1
InChIInChI=1S/C17H24N2O3/c1-13-6-5-7-14(10-13)19-16(20)18-11-15-12-21-17(22-15)8-3-2-4-9-17/h5-7,10,15H,2-4,8-9,11-12H2,1H3,(H2,18,19,20)
InChIKeyYPWYDPHCQNLGPT-UHFFFAOYSA-N
XLogP3.19
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,5-dimethylphenyl)-N'-[1-(tetrahydro-2-furanyl)ethyl]urea
CID 6465713
1-(Tetrahydro-furan-2-ylmethyl)-3-o-tolyl-urea
CID 2787273
N-[3-(trifluoromethyl)phenyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxamide
CID 678764
2-methyl-N-[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]morpholine-4-carboxamide
CID 47039688
1-(3-Methylphenyl)-3-[1-(oxolan-3-yl)piperidin-4-yl]urea
CID 71846144
1-(1,4-Dioxaspiro[4.4]nonan-8-yl)-3-(2-phenylphenyl)urea
CID 75447212
1-[[(2R,3S,4R)-4-(benzylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea
CID 75536770
3-(dimethylcarbamoylamino)-N-phenyl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
CID 118741165
N-(3,5-dimethylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 4597494
N-(4-ethylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 6468981
1-(1,4-Dioxaspiro[4.5]decan-2-ylmethyl)-3-phenylurea
CID 18583822
1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-3-phenylurea
CID 75410017

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-(3-methylphenyl)urea?
The IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-(3-methylphenyl)urea (CID 18583825) is 1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-(3-methylphenyl)urea?
The canonical SMILES for 1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NCC2COC3(CCCCC3)O2)c1.
What is the InChIKey of 1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-(3-methylphenyl)urea?
The InChIKey is YPWYDPHCQNLGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-13-6-5-7-14(10-13)19-16(20)18-11-15-12-21-17(22-15)8-3-2-4-9-17/h5-7,10,15H,2-4,8-9,11-12H2,1H3,(H2,18,19,20).
What are the key properties of 1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-(3-methylphenyl)urea?
1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-(3-methylphenyl)urea has a molecular weight of 304.39 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-(3-methylphenyl)urea is sourced from PubChem (CID 18583825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).