1-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea

C17H32N4O2 — CID 120810145

IUPAC1-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea
SMILESCC1(CN)CCN(C(=O)CCCNC(=O)NC2CCCCC2)C1
InChIInChI=1S/C17H32N4O2/c1-17(12-18)9-11-21(13-17)15(22)8-5-10-19-16(23)20-14-6-3-2-4-7-14/h14H,2-13,18H2,1H3,(H2,19,20,23)
InChIKeyXADBRLHKAABOFA-UHFFFAOYSA-N
MW324.47 g/mol
LogP1.60
Rot. Bonds6

About 1-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea

1-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea (PubChem CID 120810145) has the molecular formula C17H32N4O2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea
PubChem CID120810145
Molecular FormulaC17H32N4O2
Molecular Weight324.47 g/mol
Exact Mass324.25
IUPAC Name1-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea
SMILESCC1(CN)CCN(C(=O)CCCNC(=O)NC2CCCCC2)C1
InChIInChI=1S/C17H32N4O2/c1-17(12-18)9-11-21(13-17)15(22)8-5-10-19-16(23)20-14-6-3-2-4-7-14/h14H,2-13,18H2,1H3,(H2,19,20,23)
InChIKeyXADBRLHKAABOFA-UHFFFAOYSA-N
XLogP1.60
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 51.60
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-[6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride
CID 120804646
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-cyclopentylbutan-1-one;hydrochloride
CID 120805428
1-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride
CID 119410465
1-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-3-cyclohexylurea;hydrochloride
CID 119378516
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-cyclohexylethanone;hydrochloride
CID 120805178
1-[4-(cyclohexylcarbamoylamino)butanoyl]pyrrolidine-3-carboxylic acid
CID 119354504
1-cyclohexyl-3-[4-(1,4-diazepan-1-yl)-4-oxobutyl]urea
CID 119415459
5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-oxo-N-propylpentanamide;hydrochloride
CID 120806330
6-[6-(cyclohexylcarbamoylamino)hexanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175345
1-(1-adamantyl)-3-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]urea
CID 120805111
1-cyclohexyl-3-[(1-methylcyclobutyl)methyl]urea
CID 103735099
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea?
The IUPAC name of 1-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea (CID 120810145) is 1-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea?
The canonical SMILES for 1-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea is CC1(CN)CCN(C(=O)CCCNC(=O)NC2CCCCC2)C1.
What is the InChIKey of 1-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea?
The InChIKey is XADBRLHKAABOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O2/c1-17(12-18)9-11-21(13-17)15(22)8-5-10-19-16(23)20-14-6-3-2-4-7-14/h14H,2-13,18H2,1H3,(H2,19,20,23).
What are the key properties of 1-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea?
1-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea has a molecular weight of 324.47 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea is sourced from PubChem (CID 120810145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).