1-[6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride

C19H37ClN4O2 — CID 120804646

IUPAC1-[6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride
SMILESCC1(CN)CCN(C(=O)CCCCCNC(=O)NC2CCCCC2)C1.Cl
InChIInChI=1S/C19H36N4O2.ClH/c1-19(14-20)11-13-23(15-19)17(24)10-6-3-7-12-21-18(25)22-16-8-4-2-5-9-16;/h16H,2-15,20H2,1H3,(H2,21,22,25);1H
InChIKeyUOWRRWSDEPLXNC-UHFFFAOYSA-N
MW388.98 g/mol
LogP2.80
Rot. Bonds8

About 1-[6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride

1-[6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride (PubChem CID 120804646) has the molecular formula C19H37ClN4O2 and a molecular weight of 388.98 g/mol. Its IUPAC name is 1-[6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride.

Molecular Properties

Compound Name1-[6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride
PubChem CID120804646
Molecular FormulaC19H37ClN4O2
Molecular Weight388.98 g/mol
Exact Mass388.26
IUPAC Name1-[6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride
SMILESCC1(CN)CCN(C(=O)CCCCCNC(=O)NC2CCCCC2)C1.Cl
InChIInChI=1S/C19H36N4O2.ClH/c1-19(14-20)11-13-23(15-19)17(24)10-6-3-7-12-21-18(25)22-16-8-4-2-5-9-16;/h16H,2-15,20H2,1H3,(H2,21,22,25);1H
InChIKeyUOWRRWSDEPLXNC-UHFFFAOYSA-N
XLogP2.80
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.98
LogP ≤ 52.80
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-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea
CID 120810145
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-cyclopentylbutan-1-one;hydrochloride
CID 120805428
6-[6-(cyclohexylcarbamoylamino)hexanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175345
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-cyclohexylethanone;hydrochloride
CID 120805178
1-[6-[2-(aminomethyl)pyrrolidin-1-yl]-6-oxohexyl]-3-cyclohexylurea
CID 119632716
5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-oxo-N-propylpentanamide;hydrochloride
CID 120806330
1-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride
CID 119410465
1-[6-[2-(1-aminoethyl)piperidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride
CID 119436068
1-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-3-cyclohexylurea;hydrochloride
CID 119378516
1-(1-adamantyl)-3-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]urea
CID 120805111
6-(cyclooctylcarbamoylamino)hexanoic acid
CID 61181259
(2S)-1-[6-(cyclohexylcarbamoylamino)hexanoyl]pyrrolidine-2-carboxylic acid
CID 119365421

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride?
The IUPAC name of 1-[6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride (CID 120804646) is 1-[6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride.
What is the SMILES notation for 1-[6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride?
The canonical SMILES for 1-[6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride is CC1(CN)CCN(C(=O)CCCCCNC(=O)NC2CCCCC2)C1.Cl.
What is the InChIKey of 1-[6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride?
The InChIKey is UOWRRWSDEPLXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O2.ClH/c1-19(14-20)11-13-23(15-19)17(24)10-6-3-7-12-21-18(25)22-16-8-4-2-5-9-16;/h16H,2-15,20H2,1H3,(H2,21,22,25);1H.
What are the key properties of 1-[6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride?
1-[6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride has a molecular weight of 388.98 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride is sourced from PubChem (CID 120804646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).