1-[(1R)-1-phenylbut-3-ynyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea

C24H26N4O — CID 97245249

IUPAC1-[(1R)-1-phenylbut-3-ynyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea
SMILESC#CC[C@@H](NC(=O)Nc1cccc(Cn2ccnc2C(C)C)c1)c1ccccc1
InChIInChI=1S/C24H26N4O/c1-4-9-22(20-11-6-5-7-12-20)27-24(29)26-21-13-8-10-19(16-21)17-28-15-14-25-23(28)18(2)3/h1,5-8,10-16,18,22H,9,17H2,2-3H3,(H2,26,27,29)/t22-/m1/s1
InChIKeyQJJMPEAPJQHGRG-JOCHJYFZSA-N
MW386.50 g/mol
LogP4.94
Rot. Bonds7

About 1-[(1R)-1-phenylbut-3-ynyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea

1-[(1R)-1-phenylbut-3-ynyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea (PubChem CID 97245249) has the molecular formula C24H26N4O and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-[(1R)-1-phenylbut-3-ynyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-phenylbut-3-ynyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea
PubChem CID97245249
Molecular FormulaC24H26N4O
Molecular Weight386.50 g/mol
Exact Mass386.21
IUPAC Name1-[(1R)-1-phenylbut-3-ynyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea
SMILESC#CC[C@@H](NC(=O)Nc1cccc(Cn2ccnc2C(C)C)c1)c1ccccc1
InChIInChI=1S/C24H26N4O/c1-4-9-22(20-11-6-5-7-12-20)27-24(29)26-21-13-8-10-19(16-21)17-28-15-14-25-23(28)18(2)3/h1,5-8,10-16,18,22H,9,17H2,2-3H3,(H2,26,27,29)/t22-/m1/s1
InChIKeyQJJMPEAPJQHGRG-JOCHJYFZSA-N
XLogP4.94
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-3-[1-(1H-pyrazol-4-yl)ethyl]urea
CID 71908781
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(2R)-2-amino-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]propanamide;dihydrochloride
CID 119855817
N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]naphthalene-1-carboxamide
CID 55858949
1-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea
CID 87007209
1-[(2-methyltriazol-4-yl)methyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea
CID 146087815
(2S)-2-amino-4-methyl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]pentanamide
CID 119855852
1-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 55808706
3-(4-fluorophenyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]propanamide
CID 55858307
2-(1-hydroxycyclopentyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetamide
CID 111430663
(3R)-3-hydroxy-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]pyrrolidine-1-carboxamide
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2-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-phenylbut-3-ynyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea?
The IUPAC name of 1-[(1R)-1-phenylbut-3-ynyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea (CID 97245249) is 1-[(1R)-1-phenylbut-3-ynyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-[(1R)-1-phenylbut-3-ynyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea?
The canonical SMILES for 1-[(1R)-1-phenylbut-3-ynyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea is C#CC[C@@H](NC(=O)Nc1cccc(Cn2ccnc2C(C)C)c1)c1ccccc1.
What is the InChIKey of 1-[(1R)-1-phenylbut-3-ynyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea?
The InChIKey is QJJMPEAPJQHGRG-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H26N4O/c1-4-9-22(20-11-6-5-7-12-20)27-24(29)26-21-13-8-10-19(16-21)17-28-15-14-25-23(28)18(2)3/h1,5-8,10-16,18,22H,9,17H2,2-3H3,(H2,26,27,29)/t22-/m1/s1.
What are the key properties of 1-[(1R)-1-phenylbut-3-ynyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea?
1-[(1R)-1-phenylbut-3-ynyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea has a molecular weight of 386.50 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-phenylbut-3-ynyl]-3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 97245249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).