tert-butyl N-[2-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]ethyl]carbamate

C20H29N3O2 — CID 76774867

IUPACtert-butyl N-[2-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(C2=NC3CCCCC3N2)cc1
InChIInChI=1S/C20H29N3O2/c1-20(2,3)25-19(24)21-13-12-14-8-10-15(11-9-14)18-22-16-6-4-5-7-17(16)23-18/h8-11,16-17H,4-7,12-13H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyQAJMCNCIFKVCSP-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.41
Rot. Bonds4

About tert-butyl N-[2-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]ethyl]carbamate

tert-butyl N-[2-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]ethyl]carbamate (PubChem CID 76774867) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]ethyl]carbamate
PubChem CID76774867
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Nametert-butyl N-[2-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(C2=NC3CCCCC3N2)cc1
InChIInChI=1S/C20H29N3O2/c1-20(2,3)25-19(24)21-13-12-14-8-10-15(11-9-14)18-22-16-6-4-5-7-17(16)23-18/h8-11,16-17H,4-7,12-13H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyQAJMCNCIFKVCSP-UHFFFAOYSA-N
XLogP3.41
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]phenyl]ethanamine
CID 67329325
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
tert-butyl N-[2-(4-pyridin-2-ylphenyl)ethyl]carbamate
CID 21027861
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
CID 141484453
tert-butyl N-[2-(6-amino-3-pyridinyl)ethyl]carbamate
CID 86238106
methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate
CID 59456133
tert-butyl N-[2-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate
CID 90439638
tert-butyl N-[2-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethyl]carbamate
CID 59239835
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl N-[2-(4-prop-1-ynylphenyl)ethyl]carbamate
CID 126716853

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]ethyl]carbamate (CID 76774867) is tert-butyl N-[2-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(C2=NC3CCCCC3N2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]ethyl]carbamate?
The InChIKey is QAJMCNCIFKVCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-20(2,3)25-19(24)21-13-12-14-8-10-15(11-9-14)18-22-16-6-4-5-7-17(16)23-18/h8-11,16-17H,4-7,12-13H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of tert-butyl N-[2-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]ethyl]carbamate has a molecular weight of 343.47 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]ethyl]carbamate is sourced from PubChem (CID 76774867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).