1-[(E,1R)-4-anilino-1-(5-phenyl-1H-imidazol-2-yl)but-3-enyl]-3-[4-(methylamino)phenyl]urea

C27H28N6O — CID 142113193

IUPAC1-[(E,1R)-4-anilino-1-(5-phenyl-1H-imidazol-2-yl)but-3-enyl]-3-[4-(methylamino)phenyl]urea
SMILESCNc1ccc(NC(=O)N[C@H](C/C=C/Nc2ccccc2)c2ncc(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C27H28N6O/c1-28-21-14-16-23(17-15-21)31-27(34)33-24(13-8-18-29-22-11-6-3-7-12-22)26-30-19-25(32-26)20-9-4-2-5-10-20/h2-12,14-19,24,28-29H,13H2,1H3,(H,30,32)(H2,31,33,34)/b18-8+/t24-/m1/s1
InChIKeyWUMDHOCOOYYCBI-GTCHRVBRSA-N
MW452.56 g/mol
LogP6.00
Rot. Bonds9

About 1-[(E,1R)-4-anilino-1-(5-phenyl-1H-imidazol-2-yl)but-3-enyl]-3-[4-(methylamino)phenyl]urea

1-[(E,1R)-4-anilino-1-(5-phenyl-1H-imidazol-2-yl)but-3-enyl]-3-[4-(methylamino)phenyl]urea (PubChem CID 142113193) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[(E,1R)-4-anilino-1-(5-phenyl-1H-imidazol-2-yl)but-3-enyl]-3-[4-(methylamino)phenyl]urea.

Molecular Properties

Compound Name1-[(E,1R)-4-anilino-1-(5-phenyl-1H-imidazol-2-yl)but-3-enyl]-3-[4-(methylamino)phenyl]urea
PubChem CID142113193
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC Name1-[(E,1R)-4-anilino-1-(5-phenyl-1H-imidazol-2-yl)but-3-enyl]-3-[4-(methylamino)phenyl]urea
SMILESCNc1ccc(NC(=O)N[C@H](C/C=C/Nc2ccccc2)c2ncc(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C27H28N6O/c1-28-21-14-16-23(17-15-21)31-27(34)33-24(13-8-18-29-22-11-6-3-7-12-22)26-30-19-25(32-26)20-9-4-2-5-10-20/h2-12,14-19,24,28-29H,13H2,1H3,(H,30,32)(H2,31,33,34)/b18-8+/t24-/m1/s1
InChIKeyWUMDHOCOOYYCBI-GTCHRVBRSA-N
XLogP6.00
TPSA93.87 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 56.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze 1-[(E,1R)-4-anilino-1-(5-phenyl-1H-imidazol-2-yl)but-3-enyl]-3-[4-(methylamino)phenyl]urea with MolForge

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Related Compounds

1-[4-(morpholine-4-carbonyl)phenyl]-3-[(1R)-1-(5-phenyl-1H-imidazol-2-yl)propyl]urea
CID 97257375
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CID 47076390
2-(5-phenyl-1H-imidazol-2-yl)-2-(propan-2-ylamino)ethanol
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[(1R)-4,4-dimethyl-3-phenyl-1-(5-phenyl-1H-imidazol-2-yl)pentyl]carbamic acid
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CID 59838366
(E)-N-[(1R)-1-(5-phenyl-1H-imidazol-2-yl)propyl]-3-pyridin-3-ylprop-2-enamide
CID 95304316
3-(methylamino)-2-(phenylcarbamoylamino)propanoic acid
CID 44607224
N-[1-(5-phenyl-1H-imidazol-2-yl)propyl]-3-(pyrimidin-2-ylamino)propanamide
CID 51128542
3-(2-methoxyethoxy)-N-[1-(5-phenyl-1H-imidazol-2-yl)propyl]propanamide
CID 51099230
1-(5-methyl-1,2-oxazol-3-yl)-3-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]urea
CID 94779070

Frequently Asked Questions

What is the IUPAC name of 1-[(E,1R)-4-anilino-1-(5-phenyl-1H-imidazol-2-yl)but-3-enyl]-3-[4-(methylamino)phenyl]urea?
The IUPAC name of 1-[(E,1R)-4-anilino-1-(5-phenyl-1H-imidazol-2-yl)but-3-enyl]-3-[4-(methylamino)phenyl]urea (CID 142113193) is 1-[(E,1R)-4-anilino-1-(5-phenyl-1H-imidazol-2-yl)but-3-enyl]-3-[4-(methylamino)phenyl]urea.
What is the SMILES notation for 1-[(E,1R)-4-anilino-1-(5-phenyl-1H-imidazol-2-yl)but-3-enyl]-3-[4-(methylamino)phenyl]urea?
The canonical SMILES for 1-[(E,1R)-4-anilino-1-(5-phenyl-1H-imidazol-2-yl)but-3-enyl]-3-[4-(methylamino)phenyl]urea is CNc1ccc(NC(=O)N[C@H](C/C=C/Nc2ccccc2)c2ncc(-c3ccccc3)[nH]2)cc1.
What is the InChIKey of 1-[(E,1R)-4-anilino-1-(5-phenyl-1H-imidazol-2-yl)but-3-enyl]-3-[4-(methylamino)phenyl]urea?
The InChIKey is WUMDHOCOOYYCBI-GTCHRVBRSA-N. The full InChI is InChI=1S/C27H28N6O/c1-28-21-14-16-23(17-15-21)31-27(34)33-24(13-8-18-29-22-11-6-3-7-12-22)26-30-19-25(32-26)20-9-4-2-5-10-20/h2-12,14-19,24,28-29H,13H2,1H3,(H,30,32)(H2,31,33,34)/b18-8+/t24-/m1/s1.
What are the key properties of 1-[(E,1R)-4-anilino-1-(5-phenyl-1H-imidazol-2-yl)but-3-enyl]-3-[4-(methylamino)phenyl]urea?
1-[(E,1R)-4-anilino-1-(5-phenyl-1H-imidazol-2-yl)but-3-enyl]-3-[4-(methylamino)phenyl]urea has a molecular weight of 452.56 g/mol, XLogP of 6.00, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E,1R)-4-anilino-1-(5-phenyl-1H-imidazol-2-yl)but-3-enyl]-3-[4-(methylamino)phenyl]urea is sourced from PubChem (CID 142113193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).