tert-butyl N-[(1R)-1-[6-[3-(diethylamino)propoxy]-1-[3-(diethylamino)propyl]benzimidazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate

C41H59N5O4 — CID 10122707

IUPACtert-butyl N-[(1R)-1-[6-[3-(diethylamino)propoxy]-1-[3-(diethylamino)propyl]benzimidazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate
SMILESCCN(CC)CCCOc1ccc2nc([C@@H](Cc3ccc(OCc4ccccc4)cc3)NC(=O)OC(C)(C)C)n(CCCN(CC)CC)c2c1
InChIInChI=1S/C41H59N5O4/c1-8-44(9-2)25-15-27-46-38-30-35(48-28-16-26-45(10-3)11-4)23-24-36(38)42-39(46)37(43-40(47)50-41(5,6)7)29-32-19-21-34(22-20-32)49-31-33-17-13-12-14-18-33/h12-14,17-24,30,37H,8-11,15-16,25-29,31H2,1-7H3,(H,43,47)/t37-/m1/s1
InChIKeyQNTYVCFNDUBKDG-DIPNUNPCSA-N
MW685.95 g/mol
LogP8.27
Rot. Bonds20

About tert-butyl N-[(1R)-1-[6-[3-(diethylamino)propoxy]-1-[3-(diethylamino)propyl]benzimidazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate

tert-butyl N-[(1R)-1-[6-[3-(diethylamino)propoxy]-1-[3-(diethylamino)propyl]benzimidazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate (PubChem CID 10122707) has the molecular formula C41H59N5O4 and a molecular weight of 685.95 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[6-[3-(diethylamino)propoxy]-1-[3-(diethylamino)propyl]benzimidazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[6-[3-(diethylamino)propoxy]-1-[3-(diethylamino)propyl]benzimidazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate
PubChem CID10122707
Molecular FormulaC41H59N5O4
Molecular Weight685.95 g/mol
Exact Mass685.46
IUPAC Nametert-butyl N-[(1R)-1-[6-[3-(diethylamino)propoxy]-1-[3-(diethylamino)propyl]benzimidazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate
SMILESCCN(CC)CCCOc1ccc2nc([C@@H](Cc3ccc(OCc4ccccc4)cc3)NC(=O)OC(C)(C)C)n(CCCN(CC)CC)c2c1
InChIInChI=1S/C41H59N5O4/c1-8-44(9-2)25-15-27-46-38-30-35(48-28-16-26-45(10-3)11-4)23-24-36(38)42-39(46)37(43-40(47)50-41(5,6)7)29-32-19-21-34(22-20-32)49-31-33-17-13-12-14-18-33/h12-14,17-24,30,37H,8-11,15-16,25-29,31H2,1-7H3,(H,43,47)/t37-/m1/s1
InChIKeyQNTYVCFNDUBKDG-DIPNUNPCSA-N
XLogP8.27
TPSA81.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.95
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(3-phenylmethoxyphenyl)ethyl]carbamate
CID 10282752
tert-butyl N-[1-[ethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 66639728
tert-butyl N-[(2R)-1-[4-[3-(diethylamino)propoxy]-N-propan-2-ylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70829887
3-[3-butyl-2-(2-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 59699099
tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 77225957
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831
N-[4-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(2-phenylethoxy)phenyl]-2,2-dimethylpropanamide;ethane
CID 142805826
tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate
CID 51357113
N-[(6-butoxy-1-butylbenzimidazol-2-yl)methyl]-2-methyl-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine
CID 58967341
3-[[2-[(1R)-1-amino-2-(4-phenylmethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine
CID 10140213
3-[[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine
CID 23546167

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[6-[3-(diethylamino)propoxy]-1-[3-(diethylamino)propyl]benzimidazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[6-[3-(diethylamino)propoxy]-1-[3-(diethylamino)propyl]benzimidazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate (CID 10122707) is tert-butyl N-[(1R)-1-[6-[3-(diethylamino)propoxy]-1-[3-(diethylamino)propyl]benzimidazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[6-[3-(diethylamino)propoxy]-1-[3-(diethylamino)propyl]benzimidazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[6-[3-(diethylamino)propoxy]-1-[3-(diethylamino)propyl]benzimidazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate is CCN(CC)CCCOc1ccc2nc([C@@H](Cc3ccc(OCc4ccccc4)cc3)NC(=O)OC(C)(C)C)n(CCCN(CC)CC)c2c1.
What is the InChIKey of tert-butyl N-[(1R)-1-[6-[3-(diethylamino)propoxy]-1-[3-(diethylamino)propyl]benzimidazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate?
The InChIKey is QNTYVCFNDUBKDG-DIPNUNPCSA-N. The full InChI is InChI=1S/C41H59N5O4/c1-8-44(9-2)25-15-27-46-38-30-35(48-28-16-26-45(10-3)11-4)23-24-36(38)42-39(46)37(43-40(47)50-41(5,6)7)29-32-19-21-34(22-20-32)49-31-33-17-13-12-14-18-33/h12-14,17-24,30,37H,8-11,15-16,25-29,31H2,1-7H3,(H,43,47)/t37-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[6-[3-(diethylamino)propoxy]-1-[3-(diethylamino)propyl]benzimidazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate?
tert-butyl N-[(1R)-1-[6-[3-(diethylamino)propoxy]-1-[3-(diethylamino)propyl]benzimidazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate has a molecular weight of 685.95 g/mol, XLogP of 8.27, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[6-[3-(diethylamino)propoxy]-1-[3-(diethylamino)propyl]benzimidazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 10122707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).