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

2-[(2-but-3-enoxyacetyl)-butylamino]-4-(2-nitroethyl)benzoic acid
CID 174390148
4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-[[2-[(4-hydroxyphenyl)methoxy]acetyl]-octylamino]benzoic acid
CID 140995415
2-fluoro-4-(pentylamino)benzoic acid
CID 115485129
CID 70563593
CID 70563593
3,4-diethoxy-N-hept-6-enylaniline
CID 107006456
N-hept-6-enyl-3,4-dimethoxyaniline
CID 107006447
4-(dodecylamino)-2-hydroxybenzoic acid
CID 150878020
disodium;hydride;4-(octadecylamino)phthalic acid
CID 173436472
2-fluoro-4-(hexylamino)benzoic acid
CID 115485484
4-ethyl-N-hept-6-enyl-3-methylaniline
CID 114250202
2-hydroxy-5-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]benzoic acid
CID 70436521
4-(butylamino)-2-hydroxybenzoic acid;sulfuric acid
CID 68720617

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).