3-(hex-5-ynylcarbamoylamino)-4-methylbenzoic acid

C15H18N2O3 — CID 106216113

IUPAC3-(hex-5-ynylcarbamoylamino)-4-methylbenzoic acid
SMILESC#CCCCCNC(=O)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C15H18N2O3/c1-3-4-5-6-9-16-15(20)17-13-10-12(14(18)19)8-7-11(13)2/h1,7-8,10H,4-6,9H2,2H3,(H,18,19)(H2,16,17,20)
InChIKeyREHDYIRJJADXSK-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.62
Rot. Bonds6

About 3-(hex-5-ynylcarbamoylamino)-4-methylbenzoic acid

3-(hex-5-ynylcarbamoylamino)-4-methylbenzoic acid (PubChem CID 106216113) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-(hex-5-ynylcarbamoylamino)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(hex-5-ynylcarbamoylamino)-4-methylbenzoic acid
PubChem CID106216113
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-(hex-5-ynylcarbamoylamino)-4-methylbenzoic acid
SMILESC#CCCCCNC(=O)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C15H18N2O3/c1-3-4-5-6-9-16-15(20)17-13-10-12(14(18)19)8-7-11(13)2/h1,7-8,10H,4-6,9H2,2H3,(H,18,19)(H2,16,17,20)
InChIKeyREHDYIRJJADXSK-UHFFFAOYSA-N
XLogP2.62
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(hept-6-ynoylamino)-4-methylbenzoic acid
CID 114028456
4-(hex-5-ynylcarbamoylamino)-2-methylbenzoic acid
CID 106216056
4-(hex-5-ynylamino)-3-methylbenzoic acid
CID 106213810
2-(hex-5-ynylcarbamoylamino)-3,5-dimethylbenzoic acid
CID 106216068
4-methyl-3-(2-methylprop-2-enylcarbamoylamino)benzoic acid
CID 114618004
3-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylbenzoic acid
CID 61198572
4-chloro-3-[[2-(hex-5-ynylamino)acetyl]amino]benzoic acid
CID 106215260
4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid
CID 61192584
4-chloro-3-(pentylcarbamoylamino)benzoic acid
CID 61181680
3-(2-methoxypropylcarbamoylamino)-4-methylbenzoic acid
CID 102699684
3-methyl-4-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63957941
3-methyl-4-(propylcarbamoylamino)benzoic acid
CID 28785867

Frequently Asked Questions

What is the IUPAC name of 3-(hex-5-ynylcarbamoylamino)-4-methylbenzoic acid?
The IUPAC name of 3-(hex-5-ynylcarbamoylamino)-4-methylbenzoic acid (CID 106216113) is 3-(hex-5-ynylcarbamoylamino)-4-methylbenzoic acid.
What is the SMILES notation for 3-(hex-5-ynylcarbamoylamino)-4-methylbenzoic acid?
The canonical SMILES for 3-(hex-5-ynylcarbamoylamino)-4-methylbenzoic acid is C#CCCCCNC(=O)Nc1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-(hex-5-ynylcarbamoylamino)-4-methylbenzoic acid?
The InChIKey is REHDYIRJJADXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-4-5-6-9-16-15(20)17-13-10-12(14(18)19)8-7-11(13)2/h1,7-8,10H,4-6,9H2,2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-(hex-5-ynylcarbamoylamino)-4-methylbenzoic acid?
3-(hex-5-ynylcarbamoylamino)-4-methylbenzoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hex-5-ynylcarbamoylamino)-4-methylbenzoic acid is sourced from PubChem (CID 106216113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).