tert-butyl carbamate;2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate

C38H53N3O7 — CID 142099696

IUPACtert-butyl carbamate;2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate
SMILESCC(C)(C)OC(N)=O.CCN(CC)CCOC(=O)c1ccc(NC(=O)CCc2ccc(OCc3ccccc3)cc2)c(OCC(C)C)c1
InChIInChI=1S/C33H42N2O5.C5H11NO2/c1-5-35(6-2)20-21-38-33(37)28-15-18-30(31(22-28)40-23-25(3)4)34-32(36)19-14-26-12-16-29(17-13-26)39-24-27-10-8-7-9-11-27;1-5(2,3)8-4(6)7/h7-13,15-18,22,25H,5-6,14,19-21,23-24H2,1-4H3,(H,34,36);1-3H3,(H2,6,7)
InChIKeyXMISMMWOYQSTRC-UHFFFAOYSA-N
MW663.86 g/mol
LogP7.25
Rot. Bonds16

About tert-butyl carbamate;2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate

tert-butyl carbamate;2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate (PubChem CID 142099696) has the molecular formula C38H53N3O7 and a molecular weight of 663.86 g/mol. Its IUPAC name is tert-butyl carbamate;2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate.

Molecular Properties

Compound Nametert-butyl carbamate;2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate
PubChem CID142099696
Molecular FormulaC38H53N3O7
Molecular Weight663.86 g/mol
Exact Mass663.39
IUPAC Nametert-butyl carbamate;2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate
SMILESCC(C)(C)OC(N)=O.CCN(CC)CCOC(=O)c1ccc(NC(=O)CCc2ccc(OCc3ccccc3)cc2)c(OCC(C)C)c1
InChIInChI=1S/C33H42N2O5.C5H11NO2/c1-5-35(6-2)20-21-38-33(37)28-15-18-30(31(22-28)40-23-25(3)4)34-32(36)19-14-26-12-16-29(17-13-26)39-24-27-10-8-7-9-11-27;1-5(2,3)8-4(6)7/h7-13,15-18,22,25H,5-6,14,19-21,23-24H2,1-4H3,(H,34,36);1-3H3,(H2,6,7)
InChIKeyXMISMMWOYQSTRC-UHFFFAOYSA-N
XLogP7.25
TPSA129.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.86
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate
CID 142099691
2-(diethylamino)ethyl 3-butoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]benzoate
CID 21035562
2-(diethylamino)ethyl 4-[[(2R)-2-(benzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-butoxybenzoate
CID 10283083
2-(diethylamino)ethyl 4-(2-methylpropoxy)benzoate
CID 27483
2-methylpropyl 4-phenylmethoxybenzoate
CID 19702441
N-[2-[2-(diethylamino)ethoxy]phenyl]-4-(phenoxymethyl)benzamide
CID 55528750
tert-butyl N-[(2R)-1-(2,4-dipropoxyanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate;2-(diethylamino)ethyl 4-[[(2R)-2-(benzenesulfonamido)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-butoxybenzoate;2-(diethylamino)ethyl 3-butoxy-4-[[(2R)-2-(tert-butylcarbamoylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]benzoate;2-(diethylamino)ethyl 3-butoxy-4-[[(2R)-2-(ethylcarbamoylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]benzoate;2-(diethylamino)ethyl 3-butoxy-4-[[(2R)-2-(methanesulfonamido)-3-(4-phenylmethoxyphenyl)propanoyl]amino]benzoate
CID 159892989
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
N-[4-formyl-2-[(2E,4Z)-5-hydroxypenta-2,4-dienoxy]phenyl]-3-(4-phenylmethoxyphenyl)propanamide
CID 142099680
2-[2-(2-methylpropoxy)anilino]-N-(4-phenylmethoxyphenyl)acetamide
CID 54824046
benzyl carbamate;tert-butyl carbamate;3-phenylpropanoic acid
CID 143560152
4-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-4-oxobutanoic acid
CID 54755618

Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate?
The IUPAC name of tert-butyl carbamate;2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate (CID 142099696) is tert-butyl carbamate;2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate.
What is the SMILES notation for tert-butyl carbamate;2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate?
The canonical SMILES for tert-butyl carbamate;2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate is CC(C)(C)OC(N)=O.CCN(CC)CCOC(=O)c1ccc(NC(=O)CCc2ccc(OCc3ccccc3)cc2)c(OCC(C)C)c1.
What is the InChIKey of tert-butyl carbamate;2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate?
The InChIKey is XMISMMWOYQSTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O5.C5H11NO2/c1-5-35(6-2)20-21-38-33(37)28-15-18-30(31(22-28)40-23-25(3)4)34-32(36)19-14-26-12-16-29(17-13-26)39-24-27-10-8-7-9-11-27;1-5(2,3)8-4(6)7/h7-13,15-18,22,25H,5-6,14,19-21,23-24H2,1-4H3,(H,34,36);1-3H3,(H2,6,7).
What are the key properties of tert-butyl carbamate;2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate?
tert-butyl carbamate;2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate has a molecular weight of 663.86 g/mol, XLogP of 7.25, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate is sourced from PubChem (CID 142099696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).