3,5-bis[3-(prop-2-enoxycarbonylamino)propylamino]benzoic acid

C21H30N4O6 — CID 102048197

IUPAC3,5-bis[3-(prop-2-enoxycarbonylamino)propylamino]benzoic acid
SMILESC=CCOC(=O)NCCCNc1cc(NCCCNC(=O)OCC=C)cc(C(=O)O)c1
InChIInChI=1S/C21H30N4O6/c1-3-11-30-20(28)24-9-5-7-22-17-13-16(19(26)27)14-18(15-17)23-8-6-10-25-21(29)31-12-4-2/h3-4,13-15,22-23H,1-2,5-12H2,(H,24,28)(H,25,29)(H,26,27)
InChIKeySTIKALCWCLIUMN-UHFFFAOYSA-N
MW434.49 g/mol
LogP2.81
Rot. Bonds15

About 3,5-bis[3-(prop-2-enoxycarbonylamino)propylamino]benzoic acid

3,5-bis[3-(prop-2-enoxycarbonylamino)propylamino]benzoic acid (PubChem CID 102048197) has the molecular formula C21H30N4O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is 3,5-bis[3-(prop-2-enoxycarbonylamino)propylamino]benzoic acid.

Molecular Properties

Compound Name3,5-bis[3-(prop-2-enoxycarbonylamino)propylamino]benzoic acid
PubChem CID102048197
Molecular FormulaC21H30N4O6
Molecular Weight434.49 g/mol
Exact Mass434.22
IUPAC Name3,5-bis[3-(prop-2-enoxycarbonylamino)propylamino]benzoic acid
SMILESC=CCOC(=O)NCCCNc1cc(NCCCNC(=O)OCC=C)cc(C(=O)O)c1
InChIInChI=1S/C21H30N4O6/c1-3-11-30-20(28)24-9-5-7-22-17-13-16(19(26)27)14-18(15-17)23-8-6-10-25-21(29)31-12-4-2/h3-4,13-15,22-23H,1-2,5-12H2,(H,24,28)(H,25,29)(H,26,27)
InChIKeySTIKALCWCLIUMN-UHFFFAOYSA-N
XLogP2.81
TPSA138.02 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,5-bis[3-[(2-oxo-2-prop-2-enoxyethyl)-[3-(prop-2-enoxycarbonylamino)propyl]amino]propoxy]benzoic acid
CID 102170269
prop-2-enyl N-[3-[(2-bromoacetyl)amino]propyl]carbamate
CID 140660586
6-(prop-2-enoxycarbonylamino)hexanoic acid
CID 60675511
prop-2-enyl N-(4-acetamidobutyl)carbamate
CID 54178304
prop-2-enyl N-[2-[(4-fluorobenzoyl)amino]ethyl]carbamate
CID 108570849
prop-2-enyl N-(3-trimethoxysilylpropyl)carbamate
CID 18672768
prop-2-enyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate
CID 155534232
prop-2-enyl N-[4-[(2-cyanoacetyl)amino]butyl]carbamate
CID 54267162
prop-2-enyl N-[12-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-12-oxododecyl]carbamate
CID 11634440
disodium;hydride;5-(octadecylamino)benzene-1,3-dicarboxylic acid
CID 173436352
N-methylpentan-1-amine;prop-2-enyl N-pentylcarbamate
CID 158116077
2-[2-(prop-2-enoxycarbonylamino)ethoxy]benzoic acid
CID 166000723

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3-(prop-2-enoxycarbonylamino)propylamino]benzoic acid?
The IUPAC name of 3,5-bis[3-(prop-2-enoxycarbonylamino)propylamino]benzoic acid (CID 102048197) is 3,5-bis[3-(prop-2-enoxycarbonylamino)propylamino]benzoic acid.
What is the SMILES notation for 3,5-bis[3-(prop-2-enoxycarbonylamino)propylamino]benzoic acid?
The canonical SMILES for 3,5-bis[3-(prop-2-enoxycarbonylamino)propylamino]benzoic acid is C=CCOC(=O)NCCCNc1cc(NCCCNC(=O)OCC=C)cc(C(=O)O)c1.
What is the InChIKey of 3,5-bis[3-(prop-2-enoxycarbonylamino)propylamino]benzoic acid?
The InChIKey is STIKALCWCLIUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O6/c1-3-11-30-20(28)24-9-5-7-22-17-13-16(19(26)27)14-18(15-17)23-8-6-10-25-21(29)31-12-4-2/h3-4,13-15,22-23H,1-2,5-12H2,(H,24,28)(H,25,29)(H,26,27).
What are the key properties of 3,5-bis[3-(prop-2-enoxycarbonylamino)propylamino]benzoic acid?
3,5-bis[3-(prop-2-enoxycarbonylamino)propylamino]benzoic acid has a molecular weight of 434.49 g/mol, XLogP of 2.81, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[3-(prop-2-enoxycarbonylamino)propylamino]benzoic acid is sourced from PubChem (CID 102048197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).