3-[2-[cyclopentyl(methyl)amino]phenyl]-1-(4-hydroxy-2,2-dimethylbutyl)-1-methylurea

C20H33N3O2 — CID 75397403

IUPAC3-[2-[cyclopentyl(methyl)amino]phenyl]-1-(4-hydroxy-2,2-dimethylbutyl)-1-methylurea
SMILESCN(CC(C)(C)CCO)C(=O)Nc1ccccc1N(C)C1CCCC1
InChIInChI=1S/C20H33N3O2/c1-20(2,13-14-24)15-22(3)19(25)21-17-11-7-8-12-18(17)23(4)16-9-5-6-10-16/h7-8,11-12,16,24H,5-6,9-10,13-15H2,1-4H3,(H,21,25)
InChIKeyKJFQBWBYYRGJTF-UHFFFAOYSA-N
MW347.50 g/mol
LogP3.94
Rot. Bonds7

About 3-[2-[cyclopentyl(methyl)amino]phenyl]-1-(4-hydroxy-2,2-dimethylbutyl)-1-methylurea

3-[2-[cyclopentyl(methyl)amino]phenyl]-1-(4-hydroxy-2,2-dimethylbutyl)-1-methylurea (PubChem CID 75397403) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 3-[2-[cyclopentyl(methyl)amino]phenyl]-1-(4-hydroxy-2,2-dimethylbutyl)-1-methylurea.

Molecular Properties

Compound Name3-[2-[cyclopentyl(methyl)amino]phenyl]-1-(4-hydroxy-2,2-dimethylbutyl)-1-methylurea
PubChem CID75397403
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name3-[2-[cyclopentyl(methyl)amino]phenyl]-1-(4-hydroxy-2,2-dimethylbutyl)-1-methylurea
SMILESCN(CC(C)(C)CCO)C(=O)Nc1ccccc1N(C)C1CCCC1
InChIInChI=1S/C20H33N3O2/c1-20(2,13-14-24)15-22(3)19(25)21-17-11-7-8-12-18(17)23(4)16-9-5-6-10-16/h7-8,11-12,16,24H,5-6,9-10,13-15H2,1-4H3,(H,21,25)
InChIKeyKJFQBWBYYRGJTF-UHFFFAOYSA-N
XLogP3.94
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[cyclopentyl(methyl)amino]phenyl]-1-methyl-1-[[(3R)-oxolan-3-yl]methyl]urea
CID 97061195
N-[2-[cyclopentyl(methyl)amino]phenyl]-2-hydroxycyclopentane-1-carboxamide
CID 110015008
2-amino-N-[2-[cyclopentyl(methyl)amino]phenyl]propanamide;dihydrochloride
CID 119899288
2-amino-N-[2-[cyclopentyl(methyl)amino]phenyl]pentanamide
CID 119899281
N-[2-[cyclopentyl(methyl)amino]phenyl]-2-(cyclopropylmethylamino)acetamide
CID 119899295
4-amino-N-[2-[cyclopentyl(methyl)amino]phenyl]butanamide
CID 119899319
2-[2-[cyclopentyl(methyl)amino]anilino]-N-methyl-N-phenylacetamide
CID 71849650
4-amino-N-[2-[cyclopentyl(methyl)amino]phenyl]-3-methoxybutanamide
CID 120597455
4-[[2-[cyclopentyl(methyl)amino]phenyl]carbamoylamino]butanoic acid
CID 122086913
N-(benzylcarbamoyl)-2-[2-[cyclopentyl(methyl)amino]anilino]acetamide
CID 71849649
1-(3-amino-2,2-dimethylpropyl)-3-(2-fluorophenyl)-1-methylurea
CID 79652509
1-[2-[cyclohexyl(methyl)amino]phenyl]ethanone
CID 43176964

Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclopentyl(methyl)amino]phenyl]-1-(4-hydroxy-2,2-dimethylbutyl)-1-methylurea?
The IUPAC name of 3-[2-[cyclopentyl(methyl)amino]phenyl]-1-(4-hydroxy-2,2-dimethylbutyl)-1-methylurea (CID 75397403) is 3-[2-[cyclopentyl(methyl)amino]phenyl]-1-(4-hydroxy-2,2-dimethylbutyl)-1-methylurea.
What is the SMILES notation for 3-[2-[cyclopentyl(methyl)amino]phenyl]-1-(4-hydroxy-2,2-dimethylbutyl)-1-methylurea?
The canonical SMILES for 3-[2-[cyclopentyl(methyl)amino]phenyl]-1-(4-hydroxy-2,2-dimethylbutyl)-1-methylurea is CN(CC(C)(C)CCO)C(=O)Nc1ccccc1N(C)C1CCCC1.
What is the InChIKey of 3-[2-[cyclopentyl(methyl)amino]phenyl]-1-(4-hydroxy-2,2-dimethylbutyl)-1-methylurea?
The InChIKey is KJFQBWBYYRGJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-20(2,13-14-24)15-22(3)19(25)21-17-11-7-8-12-18(17)23(4)16-9-5-6-10-16/h7-8,11-12,16,24H,5-6,9-10,13-15H2,1-4H3,(H,21,25).
What are the key properties of 3-[2-[cyclopentyl(methyl)amino]phenyl]-1-(4-hydroxy-2,2-dimethylbutyl)-1-methylurea?
3-[2-[cyclopentyl(methyl)amino]phenyl]-1-(4-hydroxy-2,2-dimethylbutyl)-1-methylurea has a molecular weight of 347.50 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclopentyl(methyl)amino]phenyl]-1-(4-hydroxy-2,2-dimethylbutyl)-1-methylurea is sourced from PubChem (CID 75397403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).