3,5-diamino-2-(6-prop-2-enoyloxyheptyl)benzoic acid

C17H24N2O4 — CID 141265672

IUPAC3,5-diamino-2-(6-prop-2-enoyloxyheptyl)benzoic acid
SMILESC=CC(=O)OC(C)CCCCCc1c(N)cc(N)cc1C(=O)O
InChIInChI=1S/C17H24N2O4/c1-3-16(20)23-11(2)7-5-4-6-8-13-14(17(21)22)9-12(18)10-15(13)19/h3,9-11H,1,4-8,18-19H2,2H3,(H,21,22)
InChIKeySLFCYFGMOFPPMU-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.77
Rot. Bonds9

About 3,5-diamino-2-(6-prop-2-enoyloxyheptyl)benzoic acid

3,5-diamino-2-(6-prop-2-enoyloxyheptyl)benzoic acid (PubChem CID 141265672) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3,5-diamino-2-(6-prop-2-enoyloxyheptyl)benzoic acid.

Molecular Properties

Compound Name3,5-diamino-2-(6-prop-2-enoyloxyheptyl)benzoic acid
PubChem CID141265672
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name3,5-diamino-2-(6-prop-2-enoyloxyheptyl)benzoic acid
SMILESC=CC(=O)OC(C)CCCCCc1c(N)cc(N)cc1C(=O)O
InChIInChI=1S/C17H24N2O4/c1-3-16(20)23-11(2)7-5-4-6-8-13-14(17(21)22)9-12(18)10-15(13)19/h3,9-11H,1,4-8,18-19H2,2H3,(H,21,22)
InChIKeySLFCYFGMOFPPMU-UHFFFAOYSA-N
XLogP2.77
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
3,5-diamino-2-[2-(2-methylprop-2-enoyloxy)ethyl]benzoic acid
CID 18401311
15-triiodosilylpentadecan-2-yl prop-2-enoate
CID 168864274
9-trihydroxysilylnonan-2-yl prop-2-enoate
CID 176894316
6-triiodosilylhexan-2-yl prop-2-enoate
CID 168864108
5-methylhexan-2-yl prop-2-enoate
CID 151222941
21-[chloro(dimethyl)silyl]henicosan-2-yl prop-2-enoate
CID 168864206
14-trichlorosilyltetradecan-2-yl prop-2-enoate
CID 168864094
20-[iodo(dimethyl)silyl]icosan-2-yl prop-2-enoate
CID 168864209
19-[iodo(dimethyl)silyl]nonadecan-2-yl prop-2-enoate
CID 168864259
3-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162118365
5-hydrazinylpentan-2-yl prop-2-enoate
CID 139644736

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-2-(6-prop-2-enoyloxyheptyl)benzoic acid?
The IUPAC name of 3,5-diamino-2-(6-prop-2-enoyloxyheptyl)benzoic acid (CID 141265672) is 3,5-diamino-2-(6-prop-2-enoyloxyheptyl)benzoic acid.
What is the SMILES notation for 3,5-diamino-2-(6-prop-2-enoyloxyheptyl)benzoic acid?
The canonical SMILES for 3,5-diamino-2-(6-prop-2-enoyloxyheptyl)benzoic acid is C=CC(=O)OC(C)CCCCCc1c(N)cc(N)cc1C(=O)O.
What is the InChIKey of 3,5-diamino-2-(6-prop-2-enoyloxyheptyl)benzoic acid?
The InChIKey is SLFCYFGMOFPPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-3-16(20)23-11(2)7-5-4-6-8-13-14(17(21)22)9-12(18)10-15(13)19/h3,9-11H,1,4-8,18-19H2,2H3,(H,21,22).
What are the key properties of 3,5-diamino-2-(6-prop-2-enoyloxyheptyl)benzoic acid?
3,5-diamino-2-(6-prop-2-enoyloxyheptyl)benzoic acid has a molecular weight of 320.39 g/mol, XLogP of 2.77, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-2-(6-prop-2-enoyloxyheptyl)benzoic acid is sourced from PubChem (CID 141265672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).