1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(4-hydroxyphenyl)methyl]urea

C20H25N3O4 — CID 175751380

IUPAC1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(4-hydroxyphenyl)methyl]urea
SMILESCN(C)[C@H](CNC(=O)NCc1ccc(O)cc1)Cc1cccc2c1OCO2
InChIInChI=1S/C20H25N3O4/c1-23(2)16(10-15-4-3-5-18-19(15)27-13-26-18)12-22-20(25)21-11-14-6-8-17(24)9-7-14/h3-9,16,24H,10-13H2,1-2H3,(H2,21,22,25)/t16-/m0/s1
InChIKeyOXKKQNPALWPQQF-INIZCTEOSA-N
MW371.44 g/mol
LogP2.09
Rot. Bonds7

About 1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(4-hydroxyphenyl)methyl]urea

1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(4-hydroxyphenyl)methyl]urea (PubChem CID 175751380) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(4-hydroxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(4-hydroxyphenyl)methyl]urea
PubChem CID175751380
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(4-hydroxyphenyl)methyl]urea
SMILESCN(C)[C@H](CNC(=O)NCc1ccc(O)cc1)Cc1cccc2c1OCO2
InChIInChI=1S/C20H25N3O4/c1-23(2)16(10-15-4-3-5-18-19(15)27-13-26-18)12-22-20(25)21-11-14-6-8-17(24)9-7-14/h3-9,16,24H,10-13H2,1-2H3,(H2,21,22,25)/t16-/m0/s1
InChIKeyOXKKQNPALWPQQF-INIZCTEOSA-N
XLogP2.09
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(4-hydroxyphenyl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(2-fluorophenyl)methyl]urea
CID 175751382
1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 175751383
[2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-fluorophenyl]methylurea
CID 175354963
N-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 175124737
1-[2-(dimethylamino)-3-phenylpropyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 78832463
2-(1,3-benzodioxol-4-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 110851438
2-[2-[3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-4-methylphenyl]ethylurea
CID 175121064
1-(1,3-benzodioxol-4-yl)-N,N-dimethylpropan-2-amine
CID 101045626
4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]phenol
CID 115603263
1-amino-N-(1,3-benzodioxol-4-ylmethyl)cyclopentane-1-carboxamide
CID 61212288
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide
CID 61211159

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(4-hydroxyphenyl)methyl]urea?
The IUPAC name of 1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(4-hydroxyphenyl)methyl]urea (CID 175751380) is 1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(4-hydroxyphenyl)methyl]urea.
What is the SMILES notation for 1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(4-hydroxyphenyl)methyl]urea?
The canonical SMILES for 1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(4-hydroxyphenyl)methyl]urea is CN(C)[C@H](CNC(=O)NCc1ccc(O)cc1)Cc1cccc2c1OCO2.
What is the InChIKey of 1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(4-hydroxyphenyl)methyl]urea?
The InChIKey is OXKKQNPALWPQQF-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-23(2)16(10-15-4-3-5-18-19(15)27-13-26-18)12-22-20(25)21-11-14-6-8-17(24)9-7-14/h3-9,16,24H,10-13H2,1-2H3,(H2,21,22,25)/t16-/m0/s1.
What are the key properties of 1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(4-hydroxyphenyl)methyl]urea?
1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(4-hydroxyphenyl)methyl]urea has a molecular weight of 371.44 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(4-hydroxyphenyl)methyl]urea is sourced from PubChem (CID 175751380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).