1-[[3-(methylamino)propylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid

C13H25N3O3 — CID 115436781

IUPAC1-[[3-(methylamino)propylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCNCCCNC(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H25N3O3/c1-14-8-5-9-15-12(19)16-10-13(11(17)18)6-3-2-4-7-13/h14H,2-10H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyRSDZGEKKZXRWLF-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.93
Rot. Bonds7

About 1-[[3-(methylamino)propylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid

1-[[3-(methylamino)propylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 115436781) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-[[3-(methylamino)propylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(methylamino)propylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID115436781
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name1-[[3-(methylamino)propylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCNCCCNC(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H25N3O3/c1-14-8-5-9-15-12(19)16-10-13(11(17)18)6-3-2-4-7-13/h14H,2-10H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyRSDZGEKKZXRWLF-UHFFFAOYSA-N
XLogP0.93
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115444674
1-[(4-methylpentylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 113309359
1-[(3-methylsulfanylpropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 113309790
1-[[3-(cyclopropylamino)propylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434091
1-[(3-ethoxypropylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 115433979
1-[[3-(diethylamino)propylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433956
1-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]cycloheptane-1-carboxylic acid
CID 115444709
1-[(5-methylhexylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 113312630
1-[(2-cyclopropylethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115444820
1-[[2-(diethylamino)ethylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433944
1-[(4,4,4-trifluorobutylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 113327941
1-[(2-pyrrolidin-1-ylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115436892

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(methylamino)propylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[3-(methylamino)propylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid (CID 115436781) is 1-[[3-(methylamino)propylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(methylamino)propylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(methylamino)propylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid is CNCCCNC(=O)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[3-(methylamino)propylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is RSDZGEKKZXRWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-14-8-5-9-15-12(19)16-10-13(11(17)18)6-3-2-4-7-13/h14H,2-10H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 1-[[3-(methylamino)propylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid?
1-[[3-(methylamino)propylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 0.93, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(methylamino)propylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115436781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).