3-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(3-imidazol-1-ylpropyl)-1-methylurea

C17H22N4O2 — CID 97235600

IUPAC3-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(3-imidazol-1-ylpropyl)-1-methylurea
SMILESCN(CCCn1ccnc1)C(=O)N[C@@H]1CCc2c(O)cccc21
InChIInChI=1S/C17H22N4O2/c1-20(9-3-10-21-11-8-18-12-21)17(23)19-15-7-6-14-13(15)4-2-5-16(14)22/h2,4-5,8,11-12,15,22H,3,6-7,9-10H2,1H3,(H,19,23)/t15-/m1/s1
InChIKeyYAIMIMWZTCGKSM-OAHLLOKOSA-N
MW314.39 g/mol
LogP2.31
Rot. Bonds5

About 3-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(3-imidazol-1-ylpropyl)-1-methylurea

3-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(3-imidazol-1-ylpropyl)-1-methylurea (PubChem CID 97235600) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(3-imidazol-1-ylpropyl)-1-methylurea.

Molecular Properties

Compound Name3-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(3-imidazol-1-ylpropyl)-1-methylurea
PubChem CID97235600
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name3-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(3-imidazol-1-ylpropyl)-1-methylurea
SMILESCN(CCCn1ccnc1)C(=O)N[C@@H]1CCc2c(O)cccc21
InChIInChI=1S/C17H22N4O2/c1-20(9-3-10-21-11-8-18-12-21)17(23)19-15-7-6-14-13(15)4-2-5-16(14)22/h2,4-5,8,11-12,15,22H,3,6-7,9-10H2,1H3,(H,19,23)/t15-/m1/s1
InChIKeyYAIMIMWZTCGKSM-OAHLLOKOSA-N
XLogP2.31
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1H-inden-1-amine
CID 81300652
N-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(2-methylimidazol-1-yl)butanamide
CID 95622362
(1R)-4-bromo-N-(2-imidazol-1-ylethyl)-2,3-dihydro-1H-inden-1-amine
CID 97109946
N-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(4-methylpyrazol-1-yl)acetamide
CID 95626542
tert-butyl N-[[3-[[[3-imidazol-1-ylpropyl(methyl)carbamoyl]amino]methyl]phenyl]methyl]-N-methylcarbamate
CID 146146025
1-(3-imidazol-1-ylpropyl)-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea
CID 71915368
2-[3-imidazol-1-ylpropylcarbamoyl(methyl)amino]acetic acid
CID 43135799
3-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]phenol
CID 71176034
3-[3-imidazol-1-ylpropyl(methyl)amino]propanoic acid
CID 61492835
2-[3-imidazol-1-ylpropyl(methyl)amino]-N,N-dimethylpropanamide
CID 84592025
N-[4-[[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoylamino]phenyl]propanamide
CID 95630466
trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-N-methyl-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide
CID 97071504

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(3-imidazol-1-ylpropyl)-1-methylurea?
The IUPAC name of 3-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(3-imidazol-1-ylpropyl)-1-methylurea (CID 97235600) is 3-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(3-imidazol-1-ylpropyl)-1-methylurea.
What is the SMILES notation for 3-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(3-imidazol-1-ylpropyl)-1-methylurea?
The canonical SMILES for 3-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(3-imidazol-1-ylpropyl)-1-methylurea is CN(CCCn1ccnc1)C(=O)N[C@@H]1CCc2c(O)cccc21.
What is the InChIKey of 3-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(3-imidazol-1-ylpropyl)-1-methylurea?
The InChIKey is YAIMIMWZTCGKSM-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-20(9-3-10-21-11-8-18-12-21)17(23)19-15-7-6-14-13(15)4-2-5-16(14)22/h2,4-5,8,11-12,15,22H,3,6-7,9-10H2,1H3,(H,19,23)/t15-/m1/s1.
What are the key properties of 3-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(3-imidazol-1-ylpropyl)-1-methylurea?
3-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(3-imidazol-1-ylpropyl)-1-methylurea has a molecular weight of 314.39 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(3-imidazol-1-ylpropyl)-1-methylurea is sourced from PubChem (CID 97235600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).