1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxan-2-ylmethoxymethyl)phenyl]urea

C24H39N3O3 — CID 55820598

IUPAC1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxan-2-ylmethoxymethyl)phenyl]urea
SMILESCC1CCN(CCCCNC(=O)Nc2cccc(COCC3CCCCO3)c2)CC1
InChIInChI=1S/C24H39N3O3/c1-20-10-14-27(15-11-20)13-4-3-12-25-24(28)26-22-8-6-7-21(17-22)18-29-19-23-9-2-5-16-30-23/h6-8,17,20,23H,2-5,9-16,18-19H2,1H3,(H2,25,26,28)
InChIKeyZPVXWCGPXMENRB-UHFFFAOYSA-N
MW417.59 g/mol
LogP4.41
Rot. Bonds10

About 1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxan-2-ylmethoxymethyl)phenyl]urea

1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxan-2-ylmethoxymethyl)phenyl]urea (PubChem CID 55820598) has the molecular formula C24H39N3O3 and a molecular weight of 417.59 g/mol. Its IUPAC name is 1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxan-2-ylmethoxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxan-2-ylmethoxymethyl)phenyl]urea
PubChem CID55820598
Molecular FormulaC24H39N3O3
Molecular Weight417.59 g/mol
Exact Mass417.30
IUPAC Name1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxan-2-ylmethoxymethyl)phenyl]urea
SMILESCC1CCN(CCCCNC(=O)Nc2cccc(COCC3CCCCO3)c2)CC1
InChIInChI=1S/C24H39N3O3/c1-20-10-14-27(15-11-20)13-4-3-12-25-24(28)26-22-8-6-7-21(17-22)18-29-19-23-9-2-5-16-30-23/h6-8,17,20,23H,2-5,9-16,18-19H2,1H3,(H2,25,26,28)
InChIKeyZPVXWCGPXMENRB-UHFFFAOYSA-N
XLogP4.41
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-2-(dimethylamino)propyl]-3-[3-[[(2S)-oxan-2-yl]methoxymethyl]phenyl]urea
CID 95760194
N-methyl-N'-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]oxamide
CID 96562652
1-[3-(oxan-2-ylmethoxymethyl)phenyl]-3-(thiophen-3-ylmethyl)urea
CID 102556165
2,6-dimethyl-N-[3-(oxan-2-ylmethoxymethyl)phenyl]morpholine-4-carboxamide
CID 51118883
(2S)-N-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]oxolane-2-carboxamide
CID 94111035
1-(3-chlorophenyl)-3-[3-(oxolan-2-ylmethoxy)propyl]urea
CID 17423697
1-(3-chlorophenyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea
CID 40881802
1-[3-(oxan-2-ylmethoxymethyl)phenyl]-3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 55820466
1-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]-3-propan-2-ylthiourea
CID 94587170
N-(3-chlorophenyl)-2-[3-(oxan-2-ylmethoxymethyl)anilino]propanamide
CID 55913856
(2R)-2-[(2S)-2-hydroxypropyl]-N-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]pyrrolidine-1-carboxamide
CID 124855855
N-[3-[[(2R)-oxan-2-yl]methoxymethyl]phenyl]-1,2-oxazole-3-carboxamide
CID 97011567

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxan-2-ylmethoxymethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxan-2-ylmethoxymethyl)phenyl]urea (CID 55820598) is 1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxan-2-ylmethoxymethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxan-2-ylmethoxymethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxan-2-ylmethoxymethyl)phenyl]urea is CC1CCN(CCCCNC(=O)Nc2cccc(COCC3CCCCO3)c2)CC1.
What is the InChIKey of 1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxan-2-ylmethoxymethyl)phenyl]urea?
The InChIKey is ZPVXWCGPXMENRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O3/c1-20-10-14-27(15-11-20)13-4-3-12-25-24(28)26-22-8-6-7-21(17-22)18-29-19-23-9-2-5-16-30-23/h6-8,17,20,23H,2-5,9-16,18-19H2,1H3,(H2,25,26,28).
What are the key properties of 1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxan-2-ylmethoxymethyl)phenyl]urea?
1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxan-2-ylmethoxymethyl)phenyl]urea has a molecular weight of 417.59 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperidin-1-yl)butyl]-3-[3-(oxan-2-ylmethoxymethyl)phenyl]urea is sourced from PubChem (CID 55820598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).