1-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride

C15H29ClN4O2 — CID 119410465

IUPAC1-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)CCCNC(=O)NC2CCCCC2)C1
InChIInChI=1S/C15H28N4O2.ClH/c16-12-8-10-19(11-12)14(20)7-4-9-17-15(21)18-13-5-2-1-3-6-13;/h12-13H,1-11,16H2,(H2,17,18,21);1H/t12-;/m1./s1
InChIKeySQEJBJSXDMHHJE-UTONKHPSSA-N
MW332.88 g/mol
LogP1.38
Rot. Bonds5

About 1-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride

1-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride (PubChem CID 119410465) has the molecular formula C15H29ClN4O2 and a molecular weight of 332.88 g/mol. Its IUPAC name is 1-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride.

Molecular Properties

Compound Name1-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride
PubChem CID119410465
Molecular FormulaC15H29ClN4O2
Molecular Weight332.88 g/mol
Exact Mass332.20
IUPAC Name1-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)CCCNC(=O)NC2CCCCC2)C1
InChIInChI=1S/C15H28N4O2.ClH/c16-12-8-10-19(11-12)14(20)7-4-9-17-15(21)18-13-5-2-1-3-6-13;/h12-13H,1-11,16H2,(H2,17,18,21);1H/t12-;/m1./s1
InChIKeySQEJBJSXDMHHJE-UTONKHPSSA-N
XLogP1.38
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.88
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-3-cyclohexylurea;hydrochloride
CID 119378516
1-[4-(cyclohexylcarbamoylamino)butanoyl]pyrrolidine-3-carboxylic acid
CID 119354504
1-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3-cyclohexylurea
CID 119412871
1-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride
CID 120656749
1-cyclohexyl-3-[4-(1,4-diazepan-1-yl)-4-oxobutyl]urea
CID 119415459
1-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea
CID 120810145
1-cyclohexyl-3-[4-(3-imidazol-1-ylazetidin-1-yl)-4-oxobutyl]urea
CID 166206726
1-[1-(4-aminobutanoyl)piperidin-4-yl]-3-cyclohexylurea
CID 119304295
1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-cyclohexylurea
CID 60588118
1-[6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride
CID 120804646
3-(cyclohexylcarbamoylamino)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
CID 18157282
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride?
The IUPAC name of 1-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride (CID 119410465) is 1-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride.
What is the SMILES notation for 1-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride?
The canonical SMILES for 1-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride is Cl.N[C@@H]1CCN(C(=O)CCCNC(=O)NC2CCCCC2)C1.
What is the InChIKey of 1-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride?
The InChIKey is SQEJBJSXDMHHJE-UTONKHPSSA-N. The full InChI is InChI=1S/C15H28N4O2.ClH/c16-12-8-10-19(11-12)14(20)7-4-9-17-15(21)18-13-5-2-1-3-6-13;/h12-13H,1-11,16H2,(H2,17,18,21);1H/t12-;/m1./s1.
What are the key properties of 1-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride?
1-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride has a molecular weight of 332.88 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride is sourced from PubChem (CID 119410465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).