2-cyclohexyl-2-[3-(methylamino)propylcarbamoylamino]acetic acid

C13H25N3O3 — CID 61404684

IUPAC2-cyclohexyl-2-[3-(methylamino)propylcarbamoylamino]acetic acid
SMILESCNCCCNC(=O)NC(C(=O)O)C1CCCCC1
InChIInChI=1S/C13H25N3O3/c1-14-8-5-9-15-13(19)16-11(12(17)18)10-6-3-2-4-7-10/h10-11,14H,2-9H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyNONORAIKGDPPHN-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.93
Rot. Bonds7

About 2-cyclohexyl-2-[3-(methylamino)propylcarbamoylamino]acetic acid

2-cyclohexyl-2-[3-(methylamino)propylcarbamoylamino]acetic acid (PubChem CID 61404684) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-cyclohexyl-2-[3-(methylamino)propylcarbamoylamino]acetic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-[3-(methylamino)propylcarbamoylamino]acetic acid
PubChem CID61404684
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name2-cyclohexyl-2-[3-(methylamino)propylcarbamoylamino]acetic acid
SMILESCNCCCNC(=O)NC(C(=O)O)C1CCCCC1
InChIInChI=1S/C13H25N3O3/c1-14-8-5-9-15-13(19)16-11(12(17)18)10-6-3-2-4-7-10/h10-11,14H,2-9H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyNONORAIKGDPPHN-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

2-cyclohexyl-2-(propylcarbamoylamino)acetic acid
CID 61014378
2-cyclopropyl-2-(4-methylpentylcarbamoylamino)acetic acid
CID 63002690
2-cyclohexyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]acetic acid
CID 61199133
2-cyclohexyl-2-[(1-methylcyclopropyl)methylcarbamoylamino]acetic acid
CID 113364251
2-cyclohexyl-2-(2-cyclopropylpropylcarbamoylamino)acetic acid
CID 103997560
2-acetamido-2-cyclopentyl-N-[3-(methylamino)propyl]acetamide;hydrochloride
CID 119430086
2-cyclopropyl-2-[4-(dimethylamino)butylcarbamoylamino]acetic acid
CID 55107728
2-cyclohexyl-2-(2-methylbutylcarbamoylamino)acetic acid
CID 55108414
2-cyclopropyl-2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoylamino]acetic acid
CID 79400967
2-cyclopropyl-2-[4-(methylamino)butanoylamino]acetic acid
CID 62696021
2-cyclohexyl-2-[(2-methylcyclopentyl)methylcarbamoylamino]acetic acid
CID 107419876
2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-2-cyclopropylacetic acid
CID 63316974

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-[3-(methylamino)propylcarbamoylamino]acetic acid?
The IUPAC name of 2-cyclohexyl-2-[3-(methylamino)propylcarbamoylamino]acetic acid (CID 61404684) is 2-cyclohexyl-2-[3-(methylamino)propylcarbamoylamino]acetic acid.
What is the SMILES notation for 2-cyclohexyl-2-[3-(methylamino)propylcarbamoylamino]acetic acid?
The canonical SMILES for 2-cyclohexyl-2-[3-(methylamino)propylcarbamoylamino]acetic acid is CNCCCNC(=O)NC(C(=O)O)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-2-[3-(methylamino)propylcarbamoylamino]acetic acid?
The InChIKey is NONORAIKGDPPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-14-8-5-9-15-13(19)16-11(12(17)18)10-6-3-2-4-7-10/h10-11,14H,2-9H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-cyclohexyl-2-[3-(methylamino)propylcarbamoylamino]acetic acid?
2-cyclohexyl-2-[3-(methylamino)propylcarbamoylamino]acetic 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 2-cyclohexyl-2-[3-(methylamino)propylcarbamoylamino]acetic acid is sourced from PubChem (CID 61404684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).