1-[[4-[[2-amino-4-hydroxy-5-methyl-5-(2-methylpropyl)-4H-imidazol-3-yl]methyl]phenyl]methyl]-3-pentan-3-ylurea

C22H37N5O2 — CID 163815002

IUPAC1-[[4-[[2-amino-4-hydroxy-5-methyl-5-(2-methylpropyl)-4H-imidazol-3-yl]methyl]phenyl]methyl]-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)NCc1ccc(CN2C(N)=NC(C)(CC(C)C)C2O)cc1
InChIInChI=1S/C22H37N5O2/c1-6-18(7-2)25-21(29)24-13-16-8-10-17(11-9-16)14-27-19(28)22(5,12-15(3)4)26-20(27)23/h8-11,15,18-19,28H,6-7,12-14H2,1-5H3,(H2,23,26)(H2,24,25,29)
InChIKeyNQNYQTIHEVHUSS-UHFFFAOYSA-N
MW403.57 g/mol
LogP2.93
Rot. Bonds9

About 1-[[4-[[2-amino-4-hydroxy-5-methyl-5-(2-methylpropyl)-4H-imidazol-3-yl]methyl]phenyl]methyl]-3-pentan-3-ylurea

1-[[4-[[2-amino-4-hydroxy-5-methyl-5-(2-methylpropyl)-4H-imidazol-3-yl]methyl]phenyl]methyl]-3-pentan-3-ylurea (PubChem CID 163815002) has the molecular formula C22H37N5O2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 1-[[4-[[2-amino-4-hydroxy-5-methyl-5-(2-methylpropyl)-4H-imidazol-3-yl]methyl]phenyl]methyl]-3-pentan-3-ylurea.

Molecular Properties

Compound Name1-[[4-[[2-amino-4-hydroxy-5-methyl-5-(2-methylpropyl)-4H-imidazol-3-yl]methyl]phenyl]methyl]-3-pentan-3-ylurea
PubChem CID163815002
Molecular FormulaC22H37N5O2
Molecular Weight403.57 g/mol
Exact Mass403.29
IUPAC Name1-[[4-[[2-amino-4-hydroxy-5-methyl-5-(2-methylpropyl)-4H-imidazol-3-yl]methyl]phenyl]methyl]-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)NCc1ccc(CN2C(N)=NC(C)(CC(C)C)C2O)cc1
InChIInChI=1S/C22H37N5O2/c1-6-18(7-2)25-21(29)24-13-16-8-10-17(11-9-16)14-27-19(28)22(5,12-15(3)4)26-20(27)23/h8-11,15,18-19,28H,6-7,12-14H2,1-5H3,(H2,23,26)(H2,24,25,29)
InChIKeyNQNYQTIHEVHUSS-UHFFFAOYSA-N
XLogP2.93
TPSA102.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[[4-[[2-amino-4-hydroxy-5-methyl-5-(2-methylpropyl)-4H-imidazol-3-yl]methyl]phenyl]methyl]-3-pentan-3-ylurea with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[(pentan-3-ylcarbamoylamino)methyl]benzoate
CID 108888411
1-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(1-cyclohexa-1,3-dien-1-ylethyl)urea
CID 163863509
1-pentan-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 134001787
4-[[[(2R)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020873
4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020693
1-(1-hydroxybutan-2-yl)-3-[(4-imidazol-1-ylphenyl)methyl]urea
CID 110908208
1-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-[(E)-2-phenylprop-1-enyl]urea
CID 163620731
1-(1-hydroxybutan-2-yl)-3-[[4-(methoxymethyl)phenyl]methyl]urea
CID 110892404
1-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl]phenyl]methyl]-3-(3-methylphenyl)urea
CID 145462208
1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea
CID 87000345
1-(1-hydroxybutan-2-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 110892395
1-benzyl-3-butan-2-ylurea
CID 10512480

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[2-amino-4-hydroxy-5-methyl-5-(2-methylpropyl)-4H-imidazol-3-yl]methyl]phenyl]methyl]-3-pentan-3-ylurea?
The IUPAC name of 1-[[4-[[2-amino-4-hydroxy-5-methyl-5-(2-methylpropyl)-4H-imidazol-3-yl]methyl]phenyl]methyl]-3-pentan-3-ylurea (CID 163815002) is 1-[[4-[[2-amino-4-hydroxy-5-methyl-5-(2-methylpropyl)-4H-imidazol-3-yl]methyl]phenyl]methyl]-3-pentan-3-ylurea.
What is the SMILES notation for 1-[[4-[[2-amino-4-hydroxy-5-methyl-5-(2-methylpropyl)-4H-imidazol-3-yl]methyl]phenyl]methyl]-3-pentan-3-ylurea?
The canonical SMILES for 1-[[4-[[2-amino-4-hydroxy-5-methyl-5-(2-methylpropyl)-4H-imidazol-3-yl]methyl]phenyl]methyl]-3-pentan-3-ylurea is CCC(CC)NC(=O)NCc1ccc(CN2C(N)=NC(C)(CC(C)C)C2O)cc1.
What is the InChIKey of 1-[[4-[[2-amino-4-hydroxy-5-methyl-5-(2-methylpropyl)-4H-imidazol-3-yl]methyl]phenyl]methyl]-3-pentan-3-ylurea?
The InChIKey is NQNYQTIHEVHUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2/c1-6-18(7-2)25-21(29)24-13-16-8-10-17(11-9-16)14-27-19(28)22(5,12-15(3)4)26-20(27)23/h8-11,15,18-19,28H,6-7,12-14H2,1-5H3,(H2,23,26)(H2,24,25,29).
What are the key properties of 1-[[4-[[2-amino-4-hydroxy-5-methyl-5-(2-methylpropyl)-4H-imidazol-3-yl]methyl]phenyl]methyl]-3-pentan-3-ylurea?
1-[[4-[[2-amino-4-hydroxy-5-methyl-5-(2-methylpropyl)-4H-imidazol-3-yl]methyl]phenyl]methyl]-3-pentan-3-ylurea has a molecular weight of 403.57 g/mol, XLogP of 2.93, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[2-amino-4-hydroxy-5-methyl-5-(2-methylpropyl)-4H-imidazol-3-yl]methyl]phenyl]methyl]-3-pentan-3-ylurea is sourced from PubChem (CID 163815002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).