tert-butyl carbamate;3-[4-[1,5-diethyl-2-[2-(4-phenylmethoxyphenyl)ethyl]imidazol-4-yl]but-1-en-2-yloxy]-N,N-diethylpropan-1-amine

C38H58N4O4 — CID 142167953

IUPACtert-butyl carbamate;3-[4-[1,5-diethyl-2-[2-(4-phenylmethoxyphenyl)ethyl]imidazol-4-yl]but-1-en-2-yloxy]-N,N-diethylpropan-1-amine
SMILESC=C(CCc1nc(CCc2ccc(OCc3ccccc3)cc2)n(CC)c1CC)OCCCN(CC)CC.CC(C)(C)OC(N)=O
InChIInChI=1S/C33H47N3O2.C5H11NO2/c1-6-32-31(22-16-27(5)37-25-13-24-35(7-2)8-3)34-33(36(32)9-4)23-19-28-17-20-30(21-18-28)38-26-29-14-11-10-12-15-29;1-5(2,3)8-4(6)7/h10-12,14-15,17-18,20-21H,5-9,13,16,19,22-26H2,1-4H3;1-3H3,(H2,6,7)
InChIKeyXENUSOLNCPVRBB-UHFFFAOYSA-N
MW634.91 g/mol
LogP7.90
Rot. Bonds18

About tert-butyl carbamate;3-[4-[1,5-diethyl-2-[2-(4-phenylmethoxyphenyl)ethyl]imidazol-4-yl]but-1-en-2-yloxy]-N,N-diethylpropan-1-amine

tert-butyl carbamate;3-[4-[1,5-diethyl-2-[2-(4-phenylmethoxyphenyl)ethyl]imidazol-4-yl]but-1-en-2-yloxy]-N,N-diethylpropan-1-amine (PubChem CID 142167953) has the molecular formula C38H58N4O4 and a molecular weight of 634.91 g/mol. Its IUPAC name is tert-butyl carbamate;3-[4-[1,5-diethyl-2-[2-(4-phenylmethoxyphenyl)ethyl]imidazol-4-yl]but-1-en-2-yloxy]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Nametert-butyl carbamate;3-[4-[1,5-diethyl-2-[2-(4-phenylmethoxyphenyl)ethyl]imidazol-4-yl]but-1-en-2-yloxy]-N,N-diethylpropan-1-amine
PubChem CID142167953
Molecular FormulaC38H58N4O4
Molecular Weight634.91 g/mol
Exact Mass634.45
IUPAC Nametert-butyl carbamate;3-[4-[1,5-diethyl-2-[2-(4-phenylmethoxyphenyl)ethyl]imidazol-4-yl]but-1-en-2-yloxy]-N,N-diethylpropan-1-amine
SMILESC=C(CCc1nc(CCc2ccc(OCc3ccccc3)cc2)n(CC)c1CC)OCCCN(CC)CC.CC(C)(C)OC(N)=O
InChIInChI=1S/C33H47N3O2.C5H11NO2/c1-6-32-31(22-16-27(5)37-25-13-24-35(7-2)8-3)34-33(36(32)9-4)23-19-28-17-20-30(21-18-28)38-26-29-14-11-10-12-15-29;1-5(2,3)8-4(6)7/h10-12,14-15,17-18,20-21H,5-9,13,16,19,22-26H2,1-4H3;1-3H3,(H2,6,7)
InChIKeyXENUSOLNCPVRBB-UHFFFAOYSA-N
XLogP7.90
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.91
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl carbamate;2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate
CID 142099696
tert-butyl N-[(1R)-1-[6-[3-(diethylamino)propoxy]-1-[3-(diethylamino)propyl]benzimidazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 10122707
tert-butyl carbamate;propylbenzene
CID 146635957
benzyl carbamate;tert-butyl carbamate;3-phenylpropanoic acid
CID 143560152
1-(4-phenylmethoxyphenyl)pentan-3-one
CID 18798710
tert-butyl carbamate;2-phenylethyl carbamate
CID 142108258
tert-butyl N-[1-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(3-phenylmethoxyphenyl)ethyl]carbamate
CID 10282752
[4-(2-phenylethoxy)phenyl]methyl carbamate
CID 141040425
2-(4-phenylmethoxyphenyl)ethyl butanoate
CID 67494063
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
2-(4-phenylmethoxyphenoxy)ethyl carbamate
CID 175203951
3-[3-butyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 59699031

Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;3-[4-[1,5-diethyl-2-[2-(4-phenylmethoxyphenyl)ethyl]imidazol-4-yl]but-1-en-2-yloxy]-N,N-diethylpropan-1-amine?
The IUPAC name of tert-butyl carbamate;3-[4-[1,5-diethyl-2-[2-(4-phenylmethoxyphenyl)ethyl]imidazol-4-yl]but-1-en-2-yloxy]-N,N-diethylpropan-1-amine (CID 142167953) is tert-butyl carbamate;3-[4-[1,5-diethyl-2-[2-(4-phenylmethoxyphenyl)ethyl]imidazol-4-yl]but-1-en-2-yloxy]-N,N-diethylpropan-1-amine.
What is the SMILES notation for tert-butyl carbamate;3-[4-[1,5-diethyl-2-[2-(4-phenylmethoxyphenyl)ethyl]imidazol-4-yl]but-1-en-2-yloxy]-N,N-diethylpropan-1-amine?
The canonical SMILES for tert-butyl carbamate;3-[4-[1,5-diethyl-2-[2-(4-phenylmethoxyphenyl)ethyl]imidazol-4-yl]but-1-en-2-yloxy]-N,N-diethylpropan-1-amine is C=C(CCc1nc(CCc2ccc(OCc3ccccc3)cc2)n(CC)c1CC)OCCCN(CC)CC.CC(C)(C)OC(N)=O.
What is the InChIKey of tert-butyl carbamate;3-[4-[1,5-diethyl-2-[2-(4-phenylmethoxyphenyl)ethyl]imidazol-4-yl]but-1-en-2-yloxy]-N,N-diethylpropan-1-amine?
The InChIKey is XENUSOLNCPVRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O2.C5H11NO2/c1-6-32-31(22-16-27(5)37-25-13-24-35(7-2)8-3)34-33(36(32)9-4)23-19-28-17-20-30(21-18-28)38-26-29-14-11-10-12-15-29;1-5(2,3)8-4(6)7/h10-12,14-15,17-18,20-21H,5-9,13,16,19,22-26H2,1-4H3;1-3H3,(H2,6,7).
What are the key properties of tert-butyl carbamate;3-[4-[1,5-diethyl-2-[2-(4-phenylmethoxyphenyl)ethyl]imidazol-4-yl]but-1-en-2-yloxy]-N,N-diethylpropan-1-amine?
tert-butyl carbamate;3-[4-[1,5-diethyl-2-[2-(4-phenylmethoxyphenyl)ethyl]imidazol-4-yl]but-1-en-2-yloxy]-N,N-diethylpropan-1-amine has a molecular weight of 634.91 g/mol, XLogP of 7.90, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;3-[4-[1,5-diethyl-2-[2-(4-phenylmethoxyphenyl)ethyl]imidazol-4-yl]but-1-en-2-yloxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 142167953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).