4-N,4-N-dimethyl-2-pentoxybenzene-1,4-diamine;(4-nitrophenyl) 4-(4-aminobenzoyl)oxy-2-propoxybenzoate

C36H42N4O8 — CID 178094541

IUPAC4-N,4-N-dimethyl-2-pentoxybenzene-1,4-diamine;(4-nitrophenyl) 4-(4-aminobenzoyl)oxy-2-propoxybenzoate
SMILESCCCCCOc1cc(N(C)C)ccc1N.CCCOc1cc(OC(=O)c2ccc(N)cc2)ccc1C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H20N2O7.C13H22N2O/c1-2-13-30-21-14-19(32-22(26)15-3-5-16(24)6-4-15)11-12-20(21)23(27)31-18-9-7-17(8-10-18)25(28)29;1-4-5-6-9-16-13-10-11(15(2)3)7-8-12(13)14/h3-12,14H,2,13,24H2,1H3;7-8,10H,4-6,9,14H2,1-3H3
InChIKeyRVZLJCWHQCSNLH-UHFFFAOYSA-N
MW658.75 g/mol
LogP7.31
Rot. Bonds14

About 4-N,4-N-dimethyl-2-pentoxybenzene-1,4-diamine;(4-nitrophenyl) 4-(4-aminobenzoyl)oxy-2-propoxybenzoate

4-N,4-N-dimethyl-2-pentoxybenzene-1,4-diamine;(4-nitrophenyl) 4-(4-aminobenzoyl)oxy-2-propoxybenzoate (PubChem CID 178094541) has the molecular formula C36H42N4O8 and a molecular weight of 658.75 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-2-pentoxybenzene-1,4-diamine;(4-nitrophenyl) 4-(4-aminobenzoyl)oxy-2-propoxybenzoate.

Molecular Properties

Compound Name4-N,4-N-dimethyl-2-pentoxybenzene-1,4-diamine;(4-nitrophenyl) 4-(4-aminobenzoyl)oxy-2-propoxybenzoate
PubChem CID178094541
Molecular FormulaC36H42N4O8
Molecular Weight658.75 g/mol
Exact Mass658.30
IUPAC Name4-N,4-N-dimethyl-2-pentoxybenzene-1,4-diamine;(4-nitrophenyl) 4-(4-aminobenzoyl)oxy-2-propoxybenzoate
SMILESCCCCCOc1cc(N(C)C)ccc1N.CCCOc1cc(OC(=O)c2ccc(N)cc2)ccc1C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H20N2O7.C13H22N2O/c1-2-13-30-21-14-19(32-22(26)15-3-5-16(24)6-4-15)11-12-20(21)23(27)31-18-9-7-17(8-10-18)25(28)29;1-4-5-6-9-16-13-10-11(15(2)3)7-8-12(13)14/h3-12,14H,2,13,24H2,1H3;7-8,10H,4-6,9,14H2,1-3H3
InChIKeyRVZLJCWHQCSNLH-UHFFFAOYSA-N
XLogP7.31
TPSA169.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.75
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(4-nitrophenoxy)carbonylphenyl] 4-methoxy-2-pentoxybenzoate
CID 170667713
(4-nitrophenyl) 4-amino-2-propoxybenzoate
CID 178094574
(4-nitrophenyl) 3,4,5-tripentoxybenzoate
CID 102448491
[3-[4-[5-(4-decoxybenzoyl)oxy-2-[(4-nitrophenyl)diazenyl]phenoxy]butoxy]-4-[(4-nitrophenyl)diazenyl]phenyl] 4-decoxybenzoate
CID 102582532
(4-hexoxyphenyl) 4-aminobenzoate
CID 54274650
[4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101394284
(4-butoxyphenyl) 4-aminobenzoate
CID 142944256
[4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl] 2-(3-aminopropoxy)-4-pentoxybenzoate
CID 121446174
(3-nitrophenyl) 4-hexoxybenzoate
CID 23011425
(4-nitrophenyl)methyl 5-(4-heptoxybenzoyl)oxy-2-hydroxybenzoate
CID 43833866
(3,5,6,10,11-pentapentoxytriphenylen-2-yl) 4-nitrobenzoate
CID 100970376
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-2-pentoxybenzene-1,4-diamine;(4-nitrophenyl) 4-(4-aminobenzoyl)oxy-2-propoxybenzoate?
The IUPAC name of 4-N,4-N-dimethyl-2-pentoxybenzene-1,4-diamine;(4-nitrophenyl) 4-(4-aminobenzoyl)oxy-2-propoxybenzoate (CID 178094541) is 4-N,4-N-dimethyl-2-pentoxybenzene-1,4-diamine;(4-nitrophenyl) 4-(4-aminobenzoyl)oxy-2-propoxybenzoate.
What is the SMILES notation for 4-N,4-N-dimethyl-2-pentoxybenzene-1,4-diamine;(4-nitrophenyl) 4-(4-aminobenzoyl)oxy-2-propoxybenzoate?
The canonical SMILES for 4-N,4-N-dimethyl-2-pentoxybenzene-1,4-diamine;(4-nitrophenyl) 4-(4-aminobenzoyl)oxy-2-propoxybenzoate is CCCCCOc1cc(N(C)C)ccc1N.CCCOc1cc(OC(=O)c2ccc(N)cc2)ccc1C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-N,4-N-dimethyl-2-pentoxybenzene-1,4-diamine;(4-nitrophenyl) 4-(4-aminobenzoyl)oxy-2-propoxybenzoate?
The InChIKey is RVZLJCWHQCSNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O7.C13H22N2O/c1-2-13-30-21-14-19(32-22(26)15-3-5-16(24)6-4-15)11-12-20(21)23(27)31-18-9-7-17(8-10-18)25(28)29;1-4-5-6-9-16-13-10-11(15(2)3)7-8-12(13)14/h3-12,14H,2,13,24H2,1H3;7-8,10H,4-6,9,14H2,1-3H3.
What are the key properties of 4-N,4-N-dimethyl-2-pentoxybenzene-1,4-diamine;(4-nitrophenyl) 4-(4-aminobenzoyl)oxy-2-propoxybenzoate?
4-N,4-N-dimethyl-2-pentoxybenzene-1,4-diamine;(4-nitrophenyl) 4-(4-aminobenzoyl)oxy-2-propoxybenzoate has a molecular weight of 658.75 g/mol, XLogP of 7.31, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-2-pentoxybenzene-1,4-diamine;(4-nitrophenyl) 4-(4-aminobenzoyl)oxy-2-propoxybenzoate is sourced from PubChem (CID 178094541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).