2-[4-[amino-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-ethyl-2-methylpentanoate

C31H39N5O4 — CID 59046430

IUPAC2-[4-[amino-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-ethyl-2-methylpentanoate
SMILESCCCC(C)(CC)C(=O)OCCOc1ccc(C(=O)N(N)c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)cc1
InChIInChI=1S/C31H39N5O4/c1-6-20-31(3,7-2)30(38)40-22-21-39-28-18-8-23(9-19-28)29(37)36(32)27-16-12-25(13-17-27)34-33-24-10-14-26(15-11-24)35(4)5/h8-19H,6-7,20-22,32H2,1-5H3/b34-33+
InChIKeyQMXDYFVVHYBCAW-JEIPZWNWSA-N
MW545.68 g/mol
LogP6.83
Rot. Bonds13

About 2-[4-[amino-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-ethyl-2-methylpentanoate

2-[4-[amino-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-ethyl-2-methylpentanoate (PubChem CID 59046430) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is 2-[4-[amino-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-ethyl-2-methylpentanoate.

Molecular Properties

Compound Name2-[4-[amino-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-ethyl-2-methylpentanoate
PubChem CID59046430
Molecular FormulaC31H39N5O4
Molecular Weight545.68 g/mol
Exact Mass545.30
IUPAC Name2-[4-[amino-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-ethyl-2-methylpentanoate
SMILESCCCC(C)(CC)C(=O)OCCOc1ccc(C(=O)N(N)c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)cc1
InChIInChI=1S/C31H39N5O4/c1-6-20-31(3,7-2)30(38)40-22-21-39-28-18-8-23(9-19-28)29(37)36(32)27-16-12-25(13-17-27)34-33-24-10-14-26(15-11-24)35(4)5/h8-19H,6-7,20-22,32H2,1-5H3/b34-33+
InChIKeyQMXDYFVVHYBCAW-JEIPZWNWSA-N
XLogP6.83
TPSA109.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4-cyanophenyl)diazenyl]-N-methylanilino]ethyl 2-ethyl-2-methylpentanoate;2-[4-(4-cyanophenyl)phenoxy]ethyl 2-ethyl-2-methylpentanoate
CID 161263916
1-O-[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] 5-O-[6-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]hexyl] 4-ethyl-2,2,4-trimethylpentanedioate;1-O-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 90710905
4-[2-[4-(dimethylamino)phenyl]ethoxy]benzoic acid
CID 66812492
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]propan-1-one
CID 58678925
2-[4-[9-[4-(2-methoxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl 2-ethyl-2-methylpentanoate;pentane
CID 145231729
4-[[4-(2-ethenoxyethoxy)phenyl]diazenyl]-N,N-dimethylaniline
CID 86080312
2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate
CID 58322524
3-[4-[(4-butoxyphenyl)diazenyl]phenoxy]propanoic acid
CID 177145662
N-(3-aminopropyl)-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
CID 155404148
N-(3-amino-2,2-dimethylpropyl)-4-(2-methoxyethoxy)-N-methylbenzamide
CID 119654669
ethyl 2-[[4-[[4-(2-ethoxy-2-oxoethoxy)phenyl]diazenyl]benzoyl]-(2-ethoxy-2-oxoethyl)amino]acetate
CID 15885003

Frequently Asked Questions

What is the IUPAC name of 2-[4-[amino-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-ethyl-2-methylpentanoate?
The IUPAC name of 2-[4-[amino-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-ethyl-2-methylpentanoate (CID 59046430) is 2-[4-[amino-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-ethyl-2-methylpentanoate.
What is the SMILES notation for 2-[4-[amino-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-ethyl-2-methylpentanoate?
The canonical SMILES for 2-[4-[amino-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-ethyl-2-methylpentanoate is CCCC(C)(CC)C(=O)OCCOc1ccc(C(=O)N(N)c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[amino-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-ethyl-2-methylpentanoate?
The InChIKey is QMXDYFVVHYBCAW-JEIPZWNWSA-N. The full InChI is InChI=1S/C31H39N5O4/c1-6-20-31(3,7-2)30(38)40-22-21-39-28-18-8-23(9-19-28)29(37)36(32)27-16-12-25(13-17-27)34-33-24-10-14-26(15-11-24)35(4)5/h8-19H,6-7,20-22,32H2,1-5H3/b34-33+.
What are the key properties of 2-[4-[amino-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-ethyl-2-methylpentanoate?
2-[4-[amino-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-ethyl-2-methylpentanoate has a molecular weight of 545.68 g/mol, XLogP of 6.83, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[amino-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-ethyl-2-methylpentanoate is sourced from PubChem (CID 59046430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).