N-[2-[3-[2-[2-[2,6-di(propan-2-yl)anilino]ethylamino]-4-methylphenoxy]propoxy]-5-methylphenyl]-N'-[2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine

C45H64N4O2 — CID 122646862

IUPACN-[2-[3-[2-[2-[2,6-di(propan-2-yl)anilino]ethylamino]-4-methylphenoxy]propoxy]-5-methylphenyl]-N'-[2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine
SMILESCc1ccc(OCCCOc2ccc(C)cc2NCCNc2c(C(C)C)cccc2C(C)C)c(NCCNc2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C45H64N4O2/c1-30(2)36-14-11-15-37(31(3)4)44(36)48-24-22-46-40-28-34(9)18-20-42(40)50-26-13-27-51-43-21-19-35(10)29-41(43)47-23-25-49-45-38(32(5)6)16-12-17-39(45)33(7)8/h11-12,14-21,28-33,46-49H,13,22-27H2,1-10H3
InChIKeySGYKNXANFZJRGW-UHFFFAOYSA-N
MW693.03 g/mol
LogP11.69
Rot. Bonds20

About N-[2-[3-[2-[2-[2,6-di(propan-2-yl)anilino]ethylamino]-4-methylphenoxy]propoxy]-5-methylphenyl]-N'-[2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine

N-[2-[3-[2-[2-[2,6-di(propan-2-yl)anilino]ethylamino]-4-methylphenoxy]propoxy]-5-methylphenyl]-N'-[2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine (PubChem CID 122646862) has the molecular formula C45H64N4O2 and a molecular weight of 693.03 g/mol. Its IUPAC name is N-[2-[3-[2-[2-[2,6-di(propan-2-yl)anilino]ethylamino]-4-methylphenoxy]propoxy]-5-methylphenyl]-N'-[2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-[3-[2-[2-[2,6-di(propan-2-yl)anilino]ethylamino]-4-methylphenoxy]propoxy]-5-methylphenyl]-N'-[2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine
PubChem CID122646862
Molecular FormulaC45H64N4O2
Molecular Weight693.03 g/mol
Exact Mass692.50
IUPAC NameN-[2-[3-[2-[2-[2,6-di(propan-2-yl)anilino]ethylamino]-4-methylphenoxy]propoxy]-5-methylphenyl]-N'-[2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine
SMILESCc1ccc(OCCCOc2ccc(C)cc2NCCNc2c(C(C)C)cccc2C(C)C)c(NCCNc2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C45H64N4O2/c1-30(2)36-14-11-15-37(31(3)4)44(36)48-24-22-46-40-28-34(9)18-20-42(40)50-26-13-27-51-43-21-19-35(10)29-41(43)47-23-25-49-45-38(32(5)6)16-12-17-39(45)33(7)8/h11-12,14-21,28-33,46-49H,13,22-27H2,1-10H3
InChIKeySGYKNXANFZJRGW-UHFFFAOYSA-N
XLogP11.69
TPSA66.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.03
LogP ≤ 511.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[3-[2-[2-[2,6-di(propan-2-yl)anilino]ethylamino]-4-methylphenoxy]propoxy]-5-methylphenyl]-N'-[2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine with MolForge

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Related Compounds

N'-(5-methyl-2-propoxyphenyl)propane-1,3-diamine
CID 83961727
N-[2-[2-[2,6-di(propan-2-yl)anilino]ethoxy]ethyl]-2,6-di(propan-2-yl)aniline
CID 86189291
2-ethoxy-N-(3-methoxypropyl)-5-methylaniline
CID 83961689
2-(5-methyl-2-propoxyanilino)ethanethiol
CID 83961741
4-(2-bromo-4-methylphenoxy)-N-[2,6-di(propan-2-yl)phenyl]butanamide
CID 19201602
2-ethoxy-5-methyl-N-(3-phenylpropyl)aniline
CID 83961718
1-(2,5-dimethylphenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 112972269
N'-[2,6-di(propan-2-yl)phenyl]-N-(2-methoxy-5-methylphenyl)propanediamide
CID 108955809
N-[2-(2-butan-2-ylphenoxy)ethyl]-2,4-dimethylaniline
CID 54796234
2-methoxy-5-methyl-N-[4-(3-methylphenoxy)butyl]aniline
CID 82096578
N'-[2,6-di(propan-2-yl)phenyl]-N-(2-methoxy-5-methylphenyl)oxamide
CID 108987294
N-(2-butoxyphenyl)-N'-(2,4,6-trimethylphenyl)ethane-1,2-diamine
CID 54805567

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-[2-[2,6-di(propan-2-yl)anilino]ethylamino]-4-methylphenoxy]propoxy]-5-methylphenyl]-N'-[2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine?
The IUPAC name of N-[2-[3-[2-[2-[2,6-di(propan-2-yl)anilino]ethylamino]-4-methylphenoxy]propoxy]-5-methylphenyl]-N'-[2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine (CID 122646862) is N-[2-[3-[2-[2-[2,6-di(propan-2-yl)anilino]ethylamino]-4-methylphenoxy]propoxy]-5-methylphenyl]-N'-[2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N-[2-[3-[2-[2-[2,6-di(propan-2-yl)anilino]ethylamino]-4-methylphenoxy]propoxy]-5-methylphenyl]-N'-[2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine?
The canonical SMILES for N-[2-[3-[2-[2-[2,6-di(propan-2-yl)anilino]ethylamino]-4-methylphenoxy]propoxy]-5-methylphenyl]-N'-[2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine is Cc1ccc(OCCCOc2ccc(C)cc2NCCNc2c(C(C)C)cccc2C(C)C)c(NCCNc2c(C(C)C)cccc2C(C)C)c1.
What is the InChIKey of N-[2-[3-[2-[2-[2,6-di(propan-2-yl)anilino]ethylamino]-4-methylphenoxy]propoxy]-5-methylphenyl]-N'-[2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine?
The InChIKey is SGYKNXANFZJRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H64N4O2/c1-30(2)36-14-11-15-37(31(3)4)44(36)48-24-22-46-40-28-34(9)18-20-42(40)50-26-13-27-51-43-21-19-35(10)29-41(43)47-23-25-49-45-38(32(5)6)16-12-17-39(45)33(7)8/h11-12,14-21,28-33,46-49H,13,22-27H2,1-10H3.
What are the key properties of N-[2-[3-[2-[2-[2,6-di(propan-2-yl)anilino]ethylamino]-4-methylphenoxy]propoxy]-5-methylphenyl]-N'-[2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine?
N-[2-[3-[2-[2-[2,6-di(propan-2-yl)anilino]ethylamino]-4-methylphenoxy]propoxy]-5-methylphenyl]-N'-[2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine has a molecular weight of 693.03 g/mol, XLogP of 11.69, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-[2-[2,6-di(propan-2-yl)anilino]ethylamino]-4-methylphenoxy]propoxy]-5-methylphenyl]-N'-[2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 122646862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).