2-[2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-4-methylphenyl]ethylurea

C22H29N3O3 — CID 175121064

IUPAC2-[2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-4-methylphenyl]ethylurea
SMILESCc1ccc(CCNC(N)=O)c(CC(Cc2cccc3c2OCO3)N(C)C)c1
InChIInChI=1S/C22H29N3O3/c1-15-7-8-16(9-10-24-22(23)26)18(11-15)13-19(25(2)3)12-17-5-4-6-20-21(17)28-14-27-20/h4-8,11,19H,9-10,12-14H2,1-3H3,(H3,23,24,26)
InChIKeyQKQMEROKCGSXPD-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.65
Rot. Bonds8

About 2-[2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-4-methylphenyl]ethylurea

2-[2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-4-methylphenyl]ethylurea (PubChem CID 175121064) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-[2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-4-methylphenyl]ethylurea.

Molecular Properties

Compound Name2-[2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-4-methylphenyl]ethylurea
PubChem CID175121064
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name2-[2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-4-methylphenyl]ethylurea
SMILESCc1ccc(CCNC(N)=O)c(CC(Cc2cccc3c2OCO3)N(C)C)c1
InChIInChI=1S/C22H29N3O3/c1-15-7-8-16(9-10-24-22(23)26)18(11-15)13-19(25(2)3)12-17-5-4-6-20-21(17)28-14-27-20/h4-8,11,19H,9-10,12-14H2,1-3H3,(H3,23,24,26)
InChIKeyQKQMEROKCGSXPD-UHFFFAOYSA-N
XLogP2.65
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.65
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
1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 175751383
[2-[3-(1,3-benzodioxol-5-yl)-2-(dimethylamino)propyl]phenyl]methylurea
CID 175119632
1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(2-fluorophenyl)methyl]urea
CID 175751382
1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(3-hydroxyphenyl)methyl]urea
CID 175751387
1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(4-hydroxyphenyl)methyl]urea
CID 175751380
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)butanamide
CID 79023389
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide
CID 61211159
1-(1,3-benzodioxol-4-yl)-N,N-dimethylpropan-2-amine
CID 101045626
2-(1,3-benzodioxol-4-yl)-N-(2,4-dimethylphenyl)acetamide
CID 110857163
2-amino-N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutanamide
CID 76895703
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-4-methylphenyl]ethylurea?
The IUPAC name of 2-[2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-4-methylphenyl]ethylurea (CID 175121064) is 2-[2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-4-methylphenyl]ethylurea.
What is the SMILES notation for 2-[2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-4-methylphenyl]ethylurea?
The canonical SMILES for 2-[2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-4-methylphenyl]ethylurea is Cc1ccc(CCNC(N)=O)c(CC(Cc2cccc3c2OCO3)N(C)C)c1.
What is the InChIKey of 2-[2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-4-methylphenyl]ethylurea?
The InChIKey is QKQMEROKCGSXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-15-7-8-16(9-10-24-22(23)26)18(11-15)13-19(25(2)3)12-17-5-4-6-20-21(17)28-14-27-20/h4-8,11,19H,9-10,12-14H2,1-3H3,(H3,23,24,26).
What are the key properties of 2-[2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-4-methylphenyl]ethylurea?
2-[2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-4-methylphenyl]ethylurea has a molecular weight of 383.49 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-4-methylphenyl]ethylurea is sourced from PubChem (CID 175121064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).