4-(hex-5-enylamino)-2-[(2-prop-2-enoxyacetyl)-propylamino]benzoic acid

C21H30N2O4 — CID 140995423

IUPAC4-(hex-5-enylamino)-2-[(2-prop-2-enoxyacetyl)-propylamino]benzoic acid
SMILESC=CCCCCNc1ccc(C(=O)O)c(N(CCC)C(=O)COCC=C)c1
InChIInChI=1S/C21H30N2O4/c1-4-7-8-9-12-22-17-10-11-18(21(25)26)19(15-17)23(13-5-2)20(24)16-27-14-6-3/h4,6,10-11,15,22H,1,3,5,7-9,12-14,16H2,2H3,(H,25,26)
InChIKeyMLQDJPAWVYIQFN-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.10
Rot. Bonds14

About 4-(hex-5-enylamino)-2-[(2-prop-2-enoxyacetyl)-propylamino]benzoic acid

4-(hex-5-enylamino)-2-[(2-prop-2-enoxyacetyl)-propylamino]benzoic acid (PubChem CID 140995423) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 4-(hex-5-enylamino)-2-[(2-prop-2-enoxyacetyl)-propylamino]benzoic acid.

Molecular Properties

Compound Name4-(hex-5-enylamino)-2-[(2-prop-2-enoxyacetyl)-propylamino]benzoic acid
PubChem CID140995423
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name4-(hex-5-enylamino)-2-[(2-prop-2-enoxyacetyl)-propylamino]benzoic acid
SMILESC=CCCCCNc1ccc(C(=O)O)c(N(CCC)C(=O)COCC=C)c1
InChIInChI=1S/C21H30N2O4/c1-4-7-8-9-12-22-17-10-11-18(21(25)26)19(15-17)23(13-5-2)20(24)16-27-14-6-3/h4,6,10-11,15,22H,1,3,5,7-9,12-14,16H2,2H3,(H,25,26)
InChIKeyMLQDJPAWVYIQFN-UHFFFAOYSA-N
XLogP4.10
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

CID 5411
CID 5411
CID 19265
CID 19265
CID 27891
CID 27891
CID 54683103
CID 54683103
CID 4651
CID 4651
CID 151400
CID 151400
CID 11257455
CID 11257455
CID 2370496
CID 2370496
CID 2371360
CID 2371360
CID 2391569
CID 2391569
CID 2420011
CID 2420011
CID 2434365
CID 2434365

Frequently Asked Questions

What is the IUPAC name of 4-(hex-5-enylamino)-2-[(2-prop-2-enoxyacetyl)-propylamino]benzoic acid?
The IUPAC name of 4-(hex-5-enylamino)-2-[(2-prop-2-enoxyacetyl)-propylamino]benzoic acid (CID 140995423) is 4-(hex-5-enylamino)-2-[(2-prop-2-enoxyacetyl)-propylamino]benzoic acid.
What is the SMILES notation for 4-(hex-5-enylamino)-2-[(2-prop-2-enoxyacetyl)-propylamino]benzoic acid?
The canonical SMILES for 4-(hex-5-enylamino)-2-[(2-prop-2-enoxyacetyl)-propylamino]benzoic acid is C=CCCCCNc1ccc(C(=O)O)c(N(CCC)C(=O)COCC=C)c1.
What is the InChIKey of 4-(hex-5-enylamino)-2-[(2-prop-2-enoxyacetyl)-propylamino]benzoic acid?
The InChIKey is MLQDJPAWVYIQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-4-7-8-9-12-22-17-10-11-18(21(25)26)19(15-17)23(13-5-2)20(24)16-27-14-6-3/h4,6,10-11,15,22H,1,3,5,7-9,12-14,16H2,2H3,(H,25,26).
What are the key properties of 4-(hex-5-enylamino)-2-[(2-prop-2-enoxyacetyl)-propylamino]benzoic acid?
4-(hex-5-enylamino)-2-[(2-prop-2-enoxyacetyl)-propylamino]benzoic acid has a molecular weight of 374.48 g/mol, XLogP of 4.10, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hex-5-enylamino)-2-[(2-prop-2-enoxyacetyl)-propylamino]benzoic acid is sourced from PubChem (CID 140995423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).