3-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]cyclohexane-1-carboxylic acid

C12H21N3O4 — CID 63044076

IUPAC3-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]cyclohexane-1-carboxylic acid
SMILESCNC(=O)NC(=O)CCNC1CCCC(C(=O)O)C1
InChIInChI=1S/C12H21N3O4/c1-13-12(19)15-10(16)5-6-14-9-4-2-3-8(7-9)11(17)18/h8-9,14H,2-7H2,1H3,(H,17,18)(H2,13,15,16,19)
InChIKeyBNZXZARZVSUMKG-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.07
Rot. Bonds5

About 3-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]cyclohexane-1-carboxylic acid

3-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 63044076) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]cyclohexane-1-carboxylic acid
PubChem CID63044076
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name3-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]cyclohexane-1-carboxylic acid
SMILESCNC(=O)NC(=O)CCNC1CCCC(C(=O)O)C1
InChIInChI=1S/C12H21N3O4/c1-13-12(19)15-10(16)5-6-14-9-4-2-3-8(7-9)11(17)18/h8-9,14H,2-7H2,1H3,(H,17,18)(H2,13,15,16,19)
InChIKeyBNZXZARZVSUMKG-UHFFFAOYSA-N
XLogP0.07
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-(methylamino)-3-oxopropyl]amino]cyclohexane-1-carboxylic acid
CID 63042782
3-(2-aminoethylamino)cyclohexane-1-carboxylic acid
CID 63652681
3-(hexylamino)cyclohexane-1-carboxylic acid
CID 63043531
1-[2-(cyclobutylamino)ethyl]-3-methylurea
CID 123788370
3-[[2-(methoxycarbonylamino)-2-oxoethyl]amino]cyclohexane-1-carboxylic acid
CID 63043525
1-[3-(methylcarbamoylamino)-3-oxopropyl]piperidine-3-carboxylic acid
CID 43440872
3-(6-methylsulfanylhexylamino)cyclohexane-1-carboxylic acid
CID 114125026
3-[2-(4-methoxyphenoxy)ethylamino]cyclohexane-1-carboxylic acid
CID 63042624
3-[(5-cyano-5-methylhexyl)amino]cyclohexane-1-carboxylic acid
CID 106713203
(3S)-3-(methylcarbamoyl)cyclohexane-1-carboxylic acid
CID 54034306
3-(2-pyridin-2-ylethylamino)cyclohexane-1-carboxylic acid
CID 63043512
3-(cyclobutylamino)cyclohexane-1-carboxylic acid
CID 65066192

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]cyclohexane-1-carboxylic acid (CID 63044076) is 3-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]cyclohexane-1-carboxylic acid is CNC(=O)NC(=O)CCNC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is BNZXZARZVSUMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-13-12(19)15-10(16)5-6-14-9-4-2-3-8(7-9)11(17)18/h8-9,14H,2-7H2,1H3,(H,17,18)(H2,13,15,16,19).
What are the key properties of 3-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]cyclohexane-1-carboxylic acid?
3-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 0.07, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(methylcarbamoylamino)-3-oxopropyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63044076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).