benzene-1,3-dicarboxylic acid;N-ethyl-4-propoxyaniline

C19H23NO5 — CID 175268729

IUPACbenzene-1,3-dicarboxylic acid;N-ethyl-4-propoxyaniline
SMILESCCCOc1ccc(NCC)cc1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C11H17NO.C8H6O4/c1-3-9-13-11-7-5-10(6-8-11)12-4-2;9-7(10)5-2-1-3-6(4-5)8(11)12/h5-8,12H,3-4,9H2,1-2H3;1-4H,(H,9,10)(H,11,12)
InChIKeyIDPZUKODVAFMKF-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.99
Rot. Bonds7

About benzene-1,3-dicarboxylic acid;N-ethyl-4-propoxyaniline

benzene-1,3-dicarboxylic acid;N-ethyl-4-propoxyaniline (PubChem CID 175268729) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;N-ethyl-4-propoxyaniline.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;N-ethyl-4-propoxyaniline
PubChem CID175268729
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Namebenzene-1,3-dicarboxylic acid;N-ethyl-4-propoxyaniline
SMILESCCCOc1ccc(NCC)cc1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C11H17NO.C8H6O4/c1-3-9-13-11-7-5-10(6-8-11)12-4-2;9-7(10)5-2-1-3-6(4-5)8(11)12/h5-8,12H,3-4,9H2,1-2H3;1-4H,(H,9,10)(H,11,12)
InChIKeyIDPZUKODVAFMKF-UHFFFAOYSA-N
XLogP3.99
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-propoxyanilino)acetic acid
CID 15310375
3-[2-(4-methoxyanilino)ethoxy]benzoic acid
CID 103234904
N-[4-(2-phenoxyethoxy)phenyl]-3-propoxybenzamide
CID 4960126
3-[(4-hexoxybenzoyl)amino]benzoic acid
CID 45425945
4-[(4-heptoxyphenyl)methylamino]benzoic acid
CID 13079687
3-(4-butoxybenzoyl)oxybenzoic acid
CID 54855226
N-(2-phenoxyethyl)-4-propoxyaniline
CID 54799062
3-cyano-N-(4-propoxyphenyl)benzamide
CID 62328524
N-(3-acetamidophenyl)-2-(4-propoxyanilino)acetamide
CID 54822822
2-(4-pentoxyanilino)acetic acid
CID 15310380
2-(4-propoxyanilino)-N-(4-propoxyphenyl)acetamide
CID 54820383
bis(4-(ethylamino)benzoic acid);propane-1,3-diol
CID 175444404

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;N-ethyl-4-propoxyaniline?
The IUPAC name of benzene-1,3-dicarboxylic acid;N-ethyl-4-propoxyaniline (CID 175268729) is benzene-1,3-dicarboxylic acid;N-ethyl-4-propoxyaniline.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;N-ethyl-4-propoxyaniline?
The canonical SMILES for benzene-1,3-dicarboxylic acid;N-ethyl-4-propoxyaniline is CCCOc1ccc(NCC)cc1.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;N-ethyl-4-propoxyaniline?
The InChIKey is IDPZUKODVAFMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO.C8H6O4/c1-3-9-13-11-7-5-10(6-8-11)12-4-2;9-7(10)5-2-1-3-6(4-5)8(11)12/h5-8,12H,3-4,9H2,1-2H3;1-4H,(H,9,10)(H,11,12).
What are the key properties of benzene-1,3-dicarboxylic acid;N-ethyl-4-propoxyaniline?
benzene-1,3-dicarboxylic acid;N-ethyl-4-propoxyaniline has a molecular weight of 345.40 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;N-ethyl-4-propoxyaniline is sourced from PubChem (CID 175268729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).