tert-butyl N-[2-phenyl-1-[1-(3-pyrrol-1-ylphenyl)imidazol-2-yl]ethyl]carbamate

C26H28N4O2 — CID 145032537

IUPACtert-butyl N-[2-phenyl-1-[1-(3-pyrrol-1-ylphenyl)imidazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)c1nccn1-c1cccc(-n2cccc2)c1
InChIInChI=1S/C26H28N4O2/c1-26(2,3)32-25(31)28-23(18-20-10-5-4-6-11-20)24-27-14-17-30(24)22-13-9-12-21(19-22)29-15-7-8-16-29/h4-17,19,23H,18H2,1-3H3,(H,28,31)
InChIKeyYLSGUZAEWFJWDK-UHFFFAOYSA-N
MW428.54 g/mol
LogP5.47
Rot. Bonds6

About tert-butyl N-[2-phenyl-1-[1-(3-pyrrol-1-ylphenyl)imidazol-2-yl]ethyl]carbamate

tert-butyl N-[2-phenyl-1-[1-(3-pyrrol-1-ylphenyl)imidazol-2-yl]ethyl]carbamate (PubChem CID 145032537) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is tert-butyl N-[2-phenyl-1-[1-(3-pyrrol-1-ylphenyl)imidazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-phenyl-1-[1-(3-pyrrol-1-ylphenyl)imidazol-2-yl]ethyl]carbamate
PubChem CID145032537
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Nametert-butyl N-[2-phenyl-1-[1-(3-pyrrol-1-ylphenyl)imidazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)c1nccn1-c1cccc(-n2cccc2)c1
InChIInChI=1S/C26H28N4O2/c1-26(2,3)32-25(31)28-23(18-20-10-5-4-6-11-20)24-27-14-17-30(24)22-13-9-12-21(19-22)29-15-7-8-16-29/h4-17,19,23H,18H2,1-3H3,(H,28,31)
InChIKeyYLSGUZAEWFJWDK-UHFFFAOYSA-N
XLogP5.47
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S)-1-[1-(3-methoxyphenyl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea
CID 118950919
1,5-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylic acid
CID 101190216
1-methyl-3-[1-[1-(1-methylbenzimidazol-5-yl)imidazol-2-yl]-2-phenylethyl]urea
CID 145032559
[(1S)-1-[1-(3-methylphenyl)imidazol-2-yl]-3-phenylpropyl]urea
CID 145032499
tert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 76693816
tert-butyl N-[1-(1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate
CID 122163510
methyl 1-benzyl-5-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]imidazole-4-carboxylate
CID 91758250
tert-butyl N-[(1R)-1-(4-cyanophenyl)-2-phenylethyl]carbamate
CID 102141553
tert-butyl N-[(1S)-2-phenyl-1-(2-phenylpyrimidin-4-yl)ethyl]carbamate
CID 101394448
2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 666348
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate
CID 110677846
tert-butyl N-[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamate
CID 123235761

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-phenyl-1-[1-(3-pyrrol-1-ylphenyl)imidazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-phenyl-1-[1-(3-pyrrol-1-ylphenyl)imidazol-2-yl]ethyl]carbamate (CID 145032537) is tert-butyl N-[2-phenyl-1-[1-(3-pyrrol-1-ylphenyl)imidazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-phenyl-1-[1-(3-pyrrol-1-ylphenyl)imidazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-phenyl-1-[1-(3-pyrrol-1-ylphenyl)imidazol-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)c1nccn1-c1cccc(-n2cccc2)c1.
What is the InChIKey of tert-butyl N-[2-phenyl-1-[1-(3-pyrrol-1-ylphenyl)imidazol-2-yl]ethyl]carbamate?
The InChIKey is YLSGUZAEWFJWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-26(2,3)32-25(31)28-23(18-20-10-5-4-6-11-20)24-27-14-17-30(24)22-13-9-12-21(19-22)29-15-7-8-16-29/h4-17,19,23H,18H2,1-3H3,(H,28,31).
What are the key properties of tert-butyl N-[2-phenyl-1-[1-(3-pyrrol-1-ylphenyl)imidazol-2-yl]ethyl]carbamate?
tert-butyl N-[2-phenyl-1-[1-(3-pyrrol-1-ylphenyl)imidazol-2-yl]ethyl]carbamate has a molecular weight of 428.54 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-phenyl-1-[1-(3-pyrrol-1-ylphenyl)imidazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 145032537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).