3-(5-amino-6-hydroxyhexyl)-1-(1,3-benzodioxol-5-ylmethyl)-1-benzylurea

C22H29N3O4 — CID 90813209

IUPAC3-(5-amino-6-hydroxyhexyl)-1-(1,3-benzodioxol-5-ylmethyl)-1-benzylurea
SMILESNC(CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H29N3O4/c23-19(15-26)8-4-5-11-24-22(27)25(13-17-6-2-1-3-7-17)14-18-9-10-20-21(12-18)29-16-28-20/h1-3,6-7,9-10,12,19,26H,4-5,8,11,13-16,23H2,(H,24,27)
InChIKeyLCROWCJSXBDDOY-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.62
Rot. Bonds10

About 3-(5-amino-6-hydroxyhexyl)-1-(1,3-benzodioxol-5-ylmethyl)-1-benzylurea

3-(5-amino-6-hydroxyhexyl)-1-(1,3-benzodioxol-5-ylmethyl)-1-benzylurea (PubChem CID 90813209) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-(5-amino-6-hydroxyhexyl)-1-(1,3-benzodioxol-5-ylmethyl)-1-benzylurea.

Molecular Properties

Compound Name3-(5-amino-6-hydroxyhexyl)-1-(1,3-benzodioxol-5-ylmethyl)-1-benzylurea
PubChem CID90813209
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name3-(5-amino-6-hydroxyhexyl)-1-(1,3-benzodioxol-5-ylmethyl)-1-benzylurea
SMILESNC(CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H29N3O4/c23-19(15-26)8-4-5-11-24-22(27)25(13-17-6-2-1-3-7-17)14-18-9-10-20-21(12-18)29-16-28-20/h1-3,6-7,9-10,12,19,26H,4-5,8,11,13-16,23H2,(H,24,27)
InChIKeyLCROWCJSXBDDOY-UHFFFAOYSA-N
XLogP2.62
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(N-methylanilino)propyl]urea
CID 51290301
2-(1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)acetamide
CID 110767409
2-[1,3-benzodioxol-5-ylmethyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 11307005
4-[[1,3-benzodioxol-5-ylmethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid
CID 122023297
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]urea
CID 42723712
3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-(thiophen-3-ylmethyl)urea
CID 513792
N-(1,3-benzodioxol-5-ylmethyl)-N-benzylhydroxylamine
CID 86077029
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea
CID 1061580
(2R)-2-amino-N-[3-(1,3-benzodioxol-5-yl)propyl]propanamide
CID 14620802
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-(1-phenylethyl)urea
CID 42725590
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
(2R)-2-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol
CID 28804627

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-6-hydroxyhexyl)-1-(1,3-benzodioxol-5-ylmethyl)-1-benzylurea?
The IUPAC name of 3-(5-amino-6-hydroxyhexyl)-1-(1,3-benzodioxol-5-ylmethyl)-1-benzylurea (CID 90813209) is 3-(5-amino-6-hydroxyhexyl)-1-(1,3-benzodioxol-5-ylmethyl)-1-benzylurea.
What is the SMILES notation for 3-(5-amino-6-hydroxyhexyl)-1-(1,3-benzodioxol-5-ylmethyl)-1-benzylurea?
The canonical SMILES for 3-(5-amino-6-hydroxyhexyl)-1-(1,3-benzodioxol-5-ylmethyl)-1-benzylurea is NC(CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(5-amino-6-hydroxyhexyl)-1-(1,3-benzodioxol-5-ylmethyl)-1-benzylurea?
The InChIKey is LCROWCJSXBDDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c23-19(15-26)8-4-5-11-24-22(27)25(13-17-6-2-1-3-7-17)14-18-9-10-20-21(12-18)29-16-28-20/h1-3,6-7,9-10,12,19,26H,4-5,8,11,13-16,23H2,(H,24,27).
What are the key properties of 3-(5-amino-6-hydroxyhexyl)-1-(1,3-benzodioxol-5-ylmethyl)-1-benzylurea?
3-(5-amino-6-hydroxyhexyl)-1-(1,3-benzodioxol-5-ylmethyl)-1-benzylurea has a molecular weight of 399.49 g/mol, XLogP of 2.62, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-6-hydroxyhexyl)-1-(1,3-benzodioxol-5-ylmethyl)-1-benzylurea is sourced from PubChem (CID 90813209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).