N-tert-butyl-N-[1-[4-[[4-[2-[4-[[4-[1-[tert-butyl-[(1R)-2-methyl-1-phenylpropyl]amino]oxyethyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine

C61H78N2O4 — CID 91298010

IUPACN-tert-butyl-N-[1-[4-[[4-[2-[4-[[4-[1-[tert-butyl-[(1R)-2-methyl-1-phenylpropyl]amino]oxyethyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine
SMILESCC(ON(C(c1ccccc1)C(C)C)C(C)(C)C)c1ccc(COc2ccc(C(C)(C)c3ccc(OCc4ccc(C(C)ON([C@@H](c5ccccc5)C(C)C)C(C)(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C61H78N2O4/c1-43(2)57(51-21-17-15-18-22-51)62(59(7,8)9)66-45(5)49-29-25-47(26-30-49)41-64-55-37-33-53(34-38-55)61(13,14)54-35-39-56(40-36-54)65-42-48-27-31-50(32-28-48)46(6)67-63(60(10,11)12)58(44(3)4)52-23-19-16-20-24-52/h15-40,43-46,57-58H,41-42H2,1-14H3/t45?,46?,57-,58?/m1/s1
InChIKeyMJQJEBYVIFHTTR-OVADBVEVSA-N
MW903.30 g/mol
LogP16.15
Rot. Bonds20

About N-tert-butyl-N-[1-[4-[[4-[2-[4-[[4-[1-[tert-butyl-[(1R)-2-methyl-1-phenylpropyl]amino]oxyethyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine

N-tert-butyl-N-[1-[4-[[4-[2-[4-[[4-[1-[tert-butyl-[(1R)-2-methyl-1-phenylpropyl]amino]oxyethyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine (PubChem CID 91298010) has the molecular formula C61H78N2O4 and a molecular weight of 903.30 g/mol. Its IUPAC name is N-tert-butyl-N-[1-[4-[[4-[2-[4-[[4-[1-[tert-butyl-[(1R)-2-methyl-1-phenylpropyl]amino]oxyethyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-N-[1-[4-[[4-[2-[4-[[4-[1-[tert-butyl-[(1R)-2-methyl-1-phenylpropyl]amino]oxyethyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine
PubChem CID91298010
Molecular FormulaC61H78N2O4
Molecular Weight903.30 g/mol
Exact Mass902.60
IUPAC NameN-tert-butyl-N-[1-[4-[[4-[2-[4-[[4-[1-[tert-butyl-[(1R)-2-methyl-1-phenylpropyl]amino]oxyethyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine
SMILESCC(ON(C(c1ccccc1)C(C)C)C(C)(C)C)c1ccc(COc2ccc(C(C)(C)c3ccc(OCc4ccc(C(C)ON([C@@H](c5ccccc5)C(C)C)C(C)(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C61H78N2O4/c1-43(2)57(51-21-17-15-18-22-51)62(59(7,8)9)66-45(5)49-29-25-47(26-30-49)41-64-55-37-33-53(34-38-55)61(13,14)54-35-39-56(40-36-54)65-42-48-27-31-50(32-28-48)46(6)67-63(60(10,11)12)58(44(3)4)52-23-19-16-20-24-52/h15-40,43-46,57-58H,41-42H2,1-14H3/t45?,46?,57-,58?/m1/s1
InChIKeyMJQJEBYVIFHTTR-OVADBVEVSA-N
XLogP16.15
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.30
LogP ≤ 516.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-tert-butyl-N-[1-[4-[[4-[2-[4-[[4-[1-[tert-butyl-[(1R)-2-methyl-1-phenylpropyl]amino]oxyethyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine with MolForge

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Related Compounds

(1S)-N-tert-butyl-N-[(1R)-1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine
CID 125037675
(1S)-2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171243441
1-(4,4-dimethylpentan-2-yl)-4-phenylmethoxybenzene
CID 23566423
3-(dimethylamino)-2-methyl-3-(4-phenylmethoxyphenyl)propan-1-ol
CID 83932925
1-(4-phenylmethoxyphenyl)ethanethiol
CID 43124131
N-[1-[4-(aminomethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;N-[1-[4-(chloromethyl)phenyl]ethoxy]-N,2-dimethyl-1-phenylpropan-1-amine;methane
CID 158401732
1-butan-2-yl-4-(phenoxymethyl)benzene
CID 59819141
ethane;(1S)-1-[4-(phenoxymethyl)phenyl]ethanamine
CID 154659540
2-[4-[[3-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]ethanamine
CID 20685417
1-tert-butyl-4-[[4-(chloromethyl)phenoxy]methyl]benzene
CID 22280079
4,4-dimethyl-1-(4-phenylmethoxyphenyl)pentane-2,3-diamine
CID 70090854
1-nitro-4-[[4-[2-[4-[(4-nitrophenyl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]benzene
CID 71425965

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[1-[4-[[4-[2-[4-[[4-[1-[tert-butyl-[(1R)-2-methyl-1-phenylpropyl]amino]oxyethyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine?
The IUPAC name of N-tert-butyl-N-[1-[4-[[4-[2-[4-[[4-[1-[tert-butyl-[(1R)-2-methyl-1-phenylpropyl]amino]oxyethyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine (CID 91298010) is N-tert-butyl-N-[1-[4-[[4-[2-[4-[[4-[1-[tert-butyl-[(1R)-2-methyl-1-phenylpropyl]amino]oxyethyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine.
What is the SMILES notation for N-tert-butyl-N-[1-[4-[[4-[2-[4-[[4-[1-[tert-butyl-[(1R)-2-methyl-1-phenylpropyl]amino]oxyethyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine?
The canonical SMILES for N-tert-butyl-N-[1-[4-[[4-[2-[4-[[4-[1-[tert-butyl-[(1R)-2-methyl-1-phenylpropyl]amino]oxyethyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine is CC(ON(C(c1ccccc1)C(C)C)C(C)(C)C)c1ccc(COc2ccc(C(C)(C)c3ccc(OCc4ccc(C(C)ON([C@@H](c5ccccc5)C(C)C)C(C)(C)C)cc4)cc3)cc2)cc1.
What is the InChIKey of N-tert-butyl-N-[1-[4-[[4-[2-[4-[[4-[1-[tert-butyl-[(1R)-2-methyl-1-phenylpropyl]amino]oxyethyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine?
The InChIKey is MJQJEBYVIFHTTR-OVADBVEVSA-N. The full InChI is InChI=1S/C61H78N2O4/c1-43(2)57(51-21-17-15-18-22-51)62(59(7,8)9)66-45(5)49-29-25-47(26-30-49)41-64-55-37-33-53(34-38-55)61(13,14)54-35-39-56(40-36-54)65-42-48-27-31-50(32-28-48)46(6)67-63(60(10,11)12)58(44(3)4)52-23-19-16-20-24-52/h15-40,43-46,57-58H,41-42H2,1-14H3/t45?,46?,57-,58?/m1/s1.
What are the key properties of N-tert-butyl-N-[1-[4-[[4-[2-[4-[[4-[1-[tert-butyl-[(1R)-2-methyl-1-phenylpropyl]amino]oxyethyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine?
N-tert-butyl-N-[1-[4-[[4-[2-[4-[[4-[1-[tert-butyl-[(1R)-2-methyl-1-phenylpropyl]amino]oxyethyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine has a molecular weight of 903.30 g/mol, XLogP of 16.15, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[1-[4-[[4-[2-[4-[[4-[1-[tert-butyl-[(1R)-2-methyl-1-phenylpropyl]amino]oxyethyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine is sourced from PubChem (CID 91298010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).