1-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylcyclohexane-1-carboxylic acid

C13H23N3O4 — CID 61295025

IUPAC1-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)NCC(=O)N(C)C)(C(=O)O)C1
InChIInChI=1S/C13H23N3O4/c1-9-5-4-6-13(7-9,11(18)19)15-12(20)14-8-10(17)16(2)3/h9H,4-8H2,1-3H3,(H,18,19)(H2,14,15,20)
InChIKeyYJLROFWUEXFSJD-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.41
Rot. Bonds4

About 1-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylcyclohexane-1-carboxylic acid

1-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylcyclohexane-1-carboxylic acid (PubChem CID 61295025) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylcyclohexane-1-carboxylic acid
PubChem CID61295025
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name1-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)NCC(=O)N(C)C)(C(=O)O)C1
InChIInChI=1S/C13H23N3O4/c1-9-5-4-6-13(7-9,11(18)19)15-12(20)14-8-10(17)16(2)3/h9H,4-8H2,1-3H3,(H,18,19)(H2,14,15,20)
InChIKeyYJLROFWUEXFSJD-UHFFFAOYSA-N
XLogP0.41
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylcyclohexane-1-carboxylic acid (CID 61295025) is 1-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylcyclohexane-1-carboxylic acid is CC1CCCC(NC(=O)NCC(=O)N(C)C)(C(=O)O)C1.
What is the InChIKey of 1-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is YJLROFWUEXFSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-9-5-4-6-13(7-9,11(18)19)15-12(20)14-8-10(17)16(2)3/h9H,4-8H2,1-3H3,(H,18,19)(H2,14,15,20).
What are the key properties of 1-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylcyclohexane-1-carboxylic acid?
1-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61295025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).