1-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]cycloheptane-1-carboxylic acid

C13H23N3O4 — CID 115444709

IUPAC1-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]cycloheptane-1-carboxylic acid
SMILESCNC(=O)CNC(=O)NCC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H23N3O4/c1-14-10(17)8-15-12(20)16-9-13(11(18)19)6-4-2-3-5-7-13/h2-9H2,1H3,(H,14,17)(H,18,19)(H2,15,16,20)
InChIKeyDTWLCFDKBIJFET-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.46
Rot. Bonds5

About 1-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]cycloheptane-1-carboxylic acid

1-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]cycloheptane-1-carboxylic acid (PubChem CID 115444709) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]cycloheptane-1-carboxylic acid
PubChem CID115444709
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name1-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]cycloheptane-1-carboxylic acid
SMILESCNC(=O)CNC(=O)NCC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H23N3O4/c1-14-10(17)8-15-12(20)16-9-13(11(18)19)6-4-2-3-5-7-13/h2-9H2,1H3,(H,14,17)(H,18,19)(H2,15,16,20)
InChIKeyDTWLCFDKBIJFET-UHFFFAOYSA-N
XLogP0.46
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434048
1-[[(2-methoxy-2-oxoethyl)carbamoylamino]methyl]cycloheptane-1-carboxylic acid
CID 115444671
1-[[3-(methylamino)propylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436781
1-[[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436808
1-[[2-(methylamino)-2-oxoethyl]carbamoylamino]cycloheptane-1-carboxylic acid
CID 61199319
1-[[(1-methylcyclopentyl)methylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311432
1-[(dimethylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 83018157
1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115444674
N-methyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]acetamide
CID 144980882
1-[(4-methylpentylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 113309359
2-[(1-benzylcyclopentyl)methylcarbamoylamino]-N-methylacetamide
CID 75499278
4-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440480

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]cycloheptane-1-carboxylic acid (CID 115444709) is 1-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]cycloheptane-1-carboxylic acid is CNC(=O)CNC(=O)NCC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]cycloheptane-1-carboxylic acid?
The InChIKey is DTWLCFDKBIJFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-14-10(17)8-15-12(20)16-9-13(11(18)19)6-4-2-3-5-7-13/h2-9H2,1H3,(H,14,17)(H,18,19)(H2,15,16,20).
What are the key properties of 1-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]cycloheptane-1-carboxylic acid?
1-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]cycloheptane-1-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 0.46, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 115444709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).