[2-[3-(1,3-benzodioxol-5-yl)-2-(dimethylamino)propyl]phenyl]methylurea

C20H25N3O3 — CID 175119632

IUPAC[2-[3-(1,3-benzodioxol-5-yl)-2-(dimethylamino)propyl]phenyl]methylurea
SMILESCN(C)C(Cc1ccc2c(c1)OCO2)Cc1ccccc1CNC(N)=O
InChIInChI=1S/C20H25N3O3/c1-23(2)17(9-14-7-8-18-19(10-14)26-13-25-18)11-15-5-3-4-6-16(15)12-22-20(21)24/h3-8,10,17H,9,11-13H2,1-2H3,(H3,21,22,24)
InChIKeyISOBWJFFXGBXMX-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.30
Rot. Bonds7

About [2-[3-(1,3-benzodioxol-5-yl)-2-(dimethylamino)propyl]phenyl]methylurea

[2-[3-(1,3-benzodioxol-5-yl)-2-(dimethylamino)propyl]phenyl]methylurea (PubChem CID 175119632) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is [2-[3-(1,3-benzodioxol-5-yl)-2-(dimethylamino)propyl]phenyl]methylurea.

Molecular Properties

Compound Name[2-[3-(1,3-benzodioxol-5-yl)-2-(dimethylamino)propyl]phenyl]methylurea
PubChem CID175119632
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name[2-[3-(1,3-benzodioxol-5-yl)-2-(dimethylamino)propyl]phenyl]methylurea
SMILESCN(C)C(Cc1ccc2c(c1)OCO2)Cc1ccccc1CNC(N)=O
InChIInChI=1S/C20H25N3O3/c1-23(2)17(9-14-7-8-18-19(10-14)26-13-25-18)11-15-5-3-4-6-16(15)12-22-20(21)24/h3-8,10,17H,9,11-13H2,1-2H3,(H3,21,22,24)
InChIKeyISOBWJFFXGBXMX-UHFFFAOYSA-N
XLogP2.30
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-fluorophenyl]methylurea
CID 175354963
2-[2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-4-methylphenyl]ethylurea
CID 175121064
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 4783480
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 7872524
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(propan-2-yloxymethyl)phenyl]methyl]urea
CID 52569463
2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]butanediamide
CID 166468335
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide
CID 170289986
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)propanamide
CID 18159601
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369

Frequently Asked Questions

What is the IUPAC name of [2-[3-(1,3-benzodioxol-5-yl)-2-(dimethylamino)propyl]phenyl]methylurea?
The IUPAC name of [2-[3-(1,3-benzodioxol-5-yl)-2-(dimethylamino)propyl]phenyl]methylurea (CID 175119632) is [2-[3-(1,3-benzodioxol-5-yl)-2-(dimethylamino)propyl]phenyl]methylurea.
What is the SMILES notation for [2-[3-(1,3-benzodioxol-5-yl)-2-(dimethylamino)propyl]phenyl]methylurea?
The canonical SMILES for [2-[3-(1,3-benzodioxol-5-yl)-2-(dimethylamino)propyl]phenyl]methylurea is CN(C)C(Cc1ccc2c(c1)OCO2)Cc1ccccc1CNC(N)=O.
What is the InChIKey of [2-[3-(1,3-benzodioxol-5-yl)-2-(dimethylamino)propyl]phenyl]methylurea?
The InChIKey is ISOBWJFFXGBXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-23(2)17(9-14-7-8-18-19(10-14)26-13-25-18)11-15-5-3-4-6-16(15)12-22-20(21)24/h3-8,10,17H,9,11-13H2,1-2H3,(H3,21,22,24).
What are the key properties of [2-[3-(1,3-benzodioxol-5-yl)-2-(dimethylamino)propyl]phenyl]methylurea?
[2-[3-(1,3-benzodioxol-5-yl)-2-(dimethylamino)propyl]phenyl]methylurea has a molecular weight of 355.44 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(1,3-benzodioxol-5-yl)-2-(dimethylamino)propyl]phenyl]methylurea is sourced from PubChem (CID 175119632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).