4-(hex-5-ynylcarbamoylamino)-2-methylbenzoic acid

C15H18N2O3 — CID 106216056

IUPAC4-(hex-5-ynylcarbamoylamino)-2-methylbenzoic acid
SMILESC#CCCCCNC(=O)Nc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C15H18N2O3/c1-3-4-5-6-9-16-15(20)17-12-7-8-13(14(18)19)11(2)10-12/h1,7-8,10H,4-6,9H2,2H3,(H,18,19)(H2,16,17,20)
InChIKeyBYKXZMUNAJXOAX-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.62
Rot. Bonds6

About 4-(hex-5-ynylcarbamoylamino)-2-methylbenzoic acid

4-(hex-5-ynylcarbamoylamino)-2-methylbenzoic acid (PubChem CID 106216056) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-(hex-5-ynylcarbamoylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(hex-5-ynylcarbamoylamino)-2-methylbenzoic acid
PubChem CID106216056
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name4-(hex-5-ynylcarbamoylamino)-2-methylbenzoic acid
SMILESC#CCCCCNC(=O)Nc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C15H18N2O3/c1-3-4-5-6-9-16-15(20)17-12-7-8-13(14(18)19)11(2)10-12/h1,7-8,10H,4-6,9H2,2H3,(H,18,19)(H2,16,17,20)
InChIKeyBYKXZMUNAJXOAX-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

2-methyl-4-(5-methylhexylcarbamoylamino)benzoic acid
CID 115326412
2-hydroxy-5-(pent-4-ynylcarbamoylamino)benzoic acid
CID 106222968
3-(hex-5-ynylcarbamoylamino)-4-methylbenzoic acid
CID 106216113
2-(hex-5-ynylcarbamoylamino)-3,5-dimethylbenzoic acid
CID 106216068
1-(3,4-dichlorophenyl)-3-hex-5-ynylurea
CID 103757513
1-[4-(pent-4-ynylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 106222794
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966
2-fluoro-4-(pentylcarbamoylamino)benzoic acid
CID 107795733
3-bromo-2-(hex-5-ynylcarbamoylamino)benzoic acid
CID 106216130
2-fluoro-4-(hex-5-ynylamino)benzoic acid
CID 106216760
5-[(hex-5-ynylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 106216118
2-methyl-4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 64523913

Frequently Asked Questions

What is the IUPAC name of 4-(hex-5-ynylcarbamoylamino)-2-methylbenzoic acid?
The IUPAC name of 4-(hex-5-ynylcarbamoylamino)-2-methylbenzoic acid (CID 106216056) is 4-(hex-5-ynylcarbamoylamino)-2-methylbenzoic acid.
What is the SMILES notation for 4-(hex-5-ynylcarbamoylamino)-2-methylbenzoic acid?
The canonical SMILES for 4-(hex-5-ynylcarbamoylamino)-2-methylbenzoic acid is C#CCCCCNC(=O)Nc1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 4-(hex-5-ynylcarbamoylamino)-2-methylbenzoic acid?
The InChIKey is BYKXZMUNAJXOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-4-5-6-9-16-15(20)17-12-7-8-13(14(18)19)11(2)10-12/h1,7-8,10H,4-6,9H2,2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-(hex-5-ynylcarbamoylamino)-2-methylbenzoic acid?
4-(hex-5-ynylcarbamoylamino)-2-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 4-(hex-5-ynylcarbamoylamino)-2-methylbenzoic acid is sourced from PubChem (CID 106216056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).