1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-(3-imidazol-1-ylpropyl)-1-propan-2-ylurea

C20H30N4O3 — CID 95784042

IUPAC1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-(3-imidazol-1-ylpropyl)-1-propan-2-ylurea
SMILESCc1cccc(OC[C@@H](O)CN(C(=O)NCCCn2ccnc2)C(C)C)c1
InChIInChI=1S/C20H30N4O3/c1-16(2)24(20(26)22-8-5-10-23-11-9-21-15-23)13-18(25)14-27-19-7-4-6-17(3)12-19/h4,6-7,9,11-12,15-16,18,25H,5,8,10,13-14H2,1-3H3,(H,22,26)/t18-/m0/s1
InChIKeyIERKNMVTWSZJPE-SFHVURJKSA-N
MW374.49 g/mol
LogP2.44
Rot. Bonds10

About 1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-(3-imidazol-1-ylpropyl)-1-propan-2-ylurea

1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-(3-imidazol-1-ylpropyl)-1-propan-2-ylurea (PubChem CID 95784042) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-(3-imidazol-1-ylpropyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-(3-imidazol-1-ylpropyl)-1-propan-2-ylurea
PubChem CID95784042
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-(3-imidazol-1-ylpropyl)-1-propan-2-ylurea
SMILESCc1cccc(OC[C@@H](O)CN(C(=O)NCCCn2ccnc2)C(C)C)c1
InChIInChI=1S/C20H30N4O3/c1-16(2)24(20(26)22-8-5-10-23-11-9-21-15-23)13-18(25)14-27-19-7-4-6-17(3)12-19/h4,6-7,9,11-12,15-16,18,25H,5,8,10,13-14H2,1-3H3,(H,22,26)/t18-/m0/s1
InChIKeyIERKNMVTWSZJPE-SFHVURJKSA-N
XLogP2.44
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-(3-imidazol-1-ylpropyl)-1-propan-2-ylurea 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

N-(3-imidazol-1-ylpropyl)-2-(3-methylphenoxy)propanamide
CID 21367526
1-(1-imidazol-1-ylpropan-2-ylamino)-3-(3-methylphenoxy)propan-2-ol
CID 61479372
1-[4-(3-methylphenoxy)butyl]imidazole
CID 2841395
(2R)-1-(3,5-dimethylphenoxy)-3-(3-imidazol-1-ylpropylamino)propan-2-ol
CID 25421946
3-(1,3-benzodioxol-5-ylmethyl)-1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1-propan-2-ylurea
CID 95783921
N-(5-imidazol-1-ylpentyl)-3-methylbenzamide
CID 110441440
N-(3-imidazol-1-ylpropyl)-N'-(3-methylphenyl)oxamide
CID 2890255
2-[[2-hydroxy-3-(3-methylphenoxy)propyl]-propan-2-ylamino]acetamide
CID 110882260
2-(3-fluorophenoxy)-N-(3-imidazol-1-ylpropyl)acetamide
CID 47101279
3-imidazol-1-yl-N-[1-(3-methylphenyl)ethyl]propan-1-amine
CID 43773811
3-[(2S)-2-hydroxy-3-imidazol-1-ylpropoxy]benzoic acid
CID 35140762
N-(3-imidazol-1-ylpropyl)-2-(3-methoxyphenoxy)butanamide
CID 43904679

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-(3-imidazol-1-ylpropyl)-1-propan-2-ylurea?
The IUPAC name of 1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-(3-imidazol-1-ylpropyl)-1-propan-2-ylurea (CID 95784042) is 1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-(3-imidazol-1-ylpropyl)-1-propan-2-ylurea.
What is the SMILES notation for 1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-(3-imidazol-1-ylpropyl)-1-propan-2-ylurea?
The canonical SMILES for 1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-(3-imidazol-1-ylpropyl)-1-propan-2-ylurea is Cc1cccc(OC[C@@H](O)CN(C(=O)NCCCn2ccnc2)C(C)C)c1.
What is the InChIKey of 1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-(3-imidazol-1-ylpropyl)-1-propan-2-ylurea?
The InChIKey is IERKNMVTWSZJPE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-16(2)24(20(26)22-8-5-10-23-11-9-21-15-23)13-18(25)14-27-19-7-4-6-17(3)12-19/h4,6-7,9,11-12,15-16,18,25H,5,8,10,13-14H2,1-3H3,(H,22,26)/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-(3-imidazol-1-ylpropyl)-1-propan-2-ylurea?
1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-(3-imidazol-1-ylpropyl)-1-propan-2-ylurea has a molecular weight of 374.49 g/mol, XLogP of 2.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-(3-imidazol-1-ylpropyl)-1-propan-2-ylurea is sourced from PubChem (CID 95784042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).