tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate

C27H29N3O3 — CID 77225957

IUPACtert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C27H29N3O3/c1-27(2,3)33-26(31)30-24(25-28-22-11-7-8-12-23(22)29-25)17-19-13-15-21(16-14-19)32-18-20-9-5-4-6-10-20/h4-16,24H,17-18H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyYYVXXABLMLOPED-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.95
Rot. Bonds7

About tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate

tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate (PubChem CID 77225957) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate
PubChem CID77225957
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Nametert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C27H29N3O3/c1-27(2,3)33-26(31)30-24(25-28-22-11-7-8-12-23(22)29-25)17-19-13-15-21(16-14-19)32-18-20-9-5-4-6-10-20/h4-16,24H,17-18H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyYYVXXABLMLOPED-UHFFFAOYSA-N
XLogP5.95
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid
CID 167244848
tert-butyl N-[(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamate
CID 131748686
tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(2,6-difluoro-4-methoxyphenyl)ethyl]carbamate
CID 131748708
(1S)-1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethanamine;2,2,2-trifluoroacetic acid
CID 171925772
tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 77201552
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-[(4-fluorophenyl)methoxy]benzamide
CID 4969011
tert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 76693816
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
tert-butyl N-[(2R)-3,4-dihydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 51357391
tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831
tert-butyl N-[(1R)-2-(4-bromophenyl)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate
CID 131748705
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 2756774

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate (CID 77225957) is tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate?
The InChIKey is YYVXXABLMLOPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-27(2,3)33-26(31)30-24(25-28-22-11-7-8-12-23(22)29-25)17-19-13-15-21(16-14-19)32-18-20-9-5-4-6-10-20/h4-16,24H,17-18H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate?
tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate has a molecular weight of 443.55 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 77225957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).