1-[2-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-oxoethyl]-3-cyclohexylurea

C16H30N4O2 — CID 99776111

IUPAC1-[2-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-oxoethyl]-3-cyclohexylurea
SMILESC[C@@H](N)[C@@H]1CCCN(C(=O)CNC(=O)NC2CCCCC2)C1
InChIInChI=1S/C16H30N4O2/c1-12(17)13-6-5-9-20(11-13)15(21)10-18-16(22)19-14-7-3-2-4-8-14/h12-14H,2-11,17H2,1H3,(H2,18,19,22)/t12-,13-/m1/s1
InChIKeyCLGNEWQIAWILRS-CHWSQXEVSA-N
MW310.44 g/mol
LogP1.20
Rot. Bonds4

About 1-[2-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-oxoethyl]-3-cyclohexylurea

1-[2-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-oxoethyl]-3-cyclohexylurea (PubChem CID 99776111) has the molecular formula C16H30N4O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-[2-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-oxoethyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[2-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-oxoethyl]-3-cyclohexylurea
PubChem CID99776111
Molecular FormulaC16H30N4O2
Molecular Weight310.44 g/mol
Exact Mass310.24
IUPAC Name1-[2-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-oxoethyl]-3-cyclohexylurea
SMILESC[C@@H](N)[C@@H]1CCCN(C(=O)CNC(=O)NC2CCCCC2)C1
InChIInChI=1S/C16H30N4O2/c1-12(17)13-6-5-9-20(11-13)15(21)10-18-16(22)19-14-7-3-2-4-8-14/h12-14H,2-11,17H2,1H3,(H2,18,19,22)/t12-,13-/m1/s1
InChIKeyCLGNEWQIAWILRS-CHWSQXEVSA-N
XLogP1.20
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3-cyclohexylurea
CID 119412871
N-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]butanamide
CID 119595563
1-cyclobutyl-3-(2-oxo-2-piperidin-1-ylethyl)urea
CID 84515833
1-[2-(cyclohexylcarbamoylamino)acetyl]pyrrolidine-3-carboxylic acid
CID 119354365
2-[3-(1-aminoethyl)piperidin-1-yl]-N-(cyclohexylcarbamoyl)acetamide;hydrochloride
CID 119925750
3-[3-(1-aminoethyl)piperidine-1-carbonyl]-N-cyclopentylpiperidine-1-carboxamide
CID 119593119
3-(1-aminoethyl)-N-cyclopentylpyrrolidine-1-carboxamide
CID 103975960
1-[3-(1-aminoethyl)piperidin-1-yl]-3,4-dimethylpentan-1-one
CID 119596793
1-cyclohexyl-3-(2-morpholin-4-yl-2-oxoethyl)urea
CID 47277900
N-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-2-phenylacetamide;hydrochloride
CID 119593240
1-[3-(1-aminoethyl)piperidin-1-yl]-2-ethylsulfonylethanone
CID 119595149
2-[3-(1-aminoethyl)piperidin-1-yl]-N-cycloheptylacetamide;hydrochloride
CID 119925682

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-oxoethyl]-3-cyclohexylurea?
The IUPAC name of 1-[2-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-oxoethyl]-3-cyclohexylurea (CID 99776111) is 1-[2-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-oxoethyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[2-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-oxoethyl]-3-cyclohexylurea?
The canonical SMILES for 1-[2-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-oxoethyl]-3-cyclohexylurea is C[C@@H](N)[C@@H]1CCCN(C(=O)CNC(=O)NC2CCCCC2)C1.
What is the InChIKey of 1-[2-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-oxoethyl]-3-cyclohexylurea?
The InChIKey is CLGNEWQIAWILRS-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H30N4O2/c1-12(17)13-6-5-9-20(11-13)15(21)10-18-16(22)19-14-7-3-2-4-8-14/h12-14H,2-11,17H2,1H3,(H2,18,19,22)/t12-,13-/m1/s1.
What are the key properties of 1-[2-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-oxoethyl]-3-cyclohexylurea?
1-[2-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-oxoethyl]-3-cyclohexylurea has a molecular weight of 310.44 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-oxoethyl]-3-cyclohexylurea is sourced from PubChem (CID 99776111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).