2-(hex-5-ynylcarbamoylamino)-3,5-dimethylbenzoic acid

C16H20N2O3 — CID 106216068

IUPAC2-(hex-5-ynylcarbamoylamino)-3,5-dimethylbenzoic acid
SMILESC#CCCCCNC(=O)Nc1c(C)cc(C)cc1C(=O)O
InChIInChI=1S/C16H20N2O3/c1-4-5-6-7-8-17-16(21)18-14-12(3)9-11(2)10-13(14)15(19)20/h1,9-10H,5-8H2,2-3H3,(H,19,20)(H2,17,18,21)
InChIKeyCETJJXVOJBFARZ-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.93
Rot. Bonds6

About 2-(hex-5-ynylcarbamoylamino)-3,5-dimethylbenzoic acid

2-(hex-5-ynylcarbamoylamino)-3,5-dimethylbenzoic acid (PubChem CID 106216068) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-(hex-5-ynylcarbamoylamino)-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(hex-5-ynylcarbamoylamino)-3,5-dimethylbenzoic acid
PubChem CID106216068
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-(hex-5-ynylcarbamoylamino)-3,5-dimethylbenzoic acid
SMILESC#CCCCCNC(=O)Nc1c(C)cc(C)cc1C(=O)O
InChIInChI=1S/C16H20N2O3/c1-4-5-6-7-8-17-16(21)18-14-12(3)9-11(2)10-13(14)15(19)20/h1,9-10H,5-8H2,2-3H3,(H,19,20)(H2,17,18,21)
InChIKeyCETJJXVOJBFARZ-UHFFFAOYSA-N
XLogP2.93
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.93
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

4-(hex-5-ynylcarbamoylamino)-2-methylbenzoic acid
CID 106216056
2-[(3-amino-3-oxopropyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112521
3-(hex-5-ynylcarbamoylamino)-4-methylbenzoic acid
CID 106216113
3,5-dimethyl-2-(2-methylpropylcarbamoylamino)benzoic acid
CID 63112624
3-bromo-2-(hex-5-ynylcarbamoylamino)benzoic acid
CID 106216130
2-(2-bromoprop-2-enylcarbamoylamino)-3,5-dimethylbenzoic acid
CID 113465144
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112474
2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112385
2-[(2-methoxy-2-methylpropyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 104763954
5-[(hex-5-ynylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 106216118
2,4,6-trimethyl-N-pent-4-ynylbenzamide
CID 103867023
3,5-dimethyl-2-(pentan-3-ylcarbamoylamino)benzoic acid
CID 63112633

Frequently Asked Questions

What is the IUPAC name of 2-(hex-5-ynylcarbamoylamino)-3,5-dimethylbenzoic acid?
The IUPAC name of 2-(hex-5-ynylcarbamoylamino)-3,5-dimethylbenzoic acid (CID 106216068) is 2-(hex-5-ynylcarbamoylamino)-3,5-dimethylbenzoic acid.
What is the SMILES notation for 2-(hex-5-ynylcarbamoylamino)-3,5-dimethylbenzoic acid?
The canonical SMILES for 2-(hex-5-ynylcarbamoylamino)-3,5-dimethylbenzoic acid is C#CCCCCNC(=O)Nc1c(C)cc(C)cc1C(=O)O.
What is the InChIKey of 2-(hex-5-ynylcarbamoylamino)-3,5-dimethylbenzoic acid?
The InChIKey is CETJJXVOJBFARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-4-5-6-7-8-17-16(21)18-14-12(3)9-11(2)10-13(14)15(19)20/h1,9-10H,5-8H2,2-3H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-(hex-5-ynylcarbamoylamino)-3,5-dimethylbenzoic acid?
2-(hex-5-ynylcarbamoylamino)-3,5-dimethylbenzoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hex-5-ynylcarbamoylamino)-3,5-dimethylbenzoic acid is sourced from PubChem (CID 106216068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).