1-benzyl-3-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]urea;hydrochloride

C20H31ClN4O2 — CID 119637387

IUPAC1-benzyl-3-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]urea;hydrochloride
SMILESCC(C)C(NC(=O)NCc1ccccc1)C(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C20H30N4O2.ClH/c1-14(2)18(23-20(26)21-12-15-6-4-3-5-7-15)19(25)24-11-10-16-8-9-17(13-24)22-16;/h3-7,14,16-18,22H,8-13H2,1-2H3,(H2,21,23,26);1H
InChIKeyRTUDSHFZFLRGNZ-UHFFFAOYSA-N
MW394.95 g/mol
LogP2.29
Rot. Bonds5

About 1-benzyl-3-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]urea;hydrochloride

1-benzyl-3-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]urea;hydrochloride (PubChem CID 119637387) has the molecular formula C20H31ClN4O2 and a molecular weight of 394.95 g/mol. Its IUPAC name is 1-benzyl-3-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]urea;hydrochloride.

Molecular Properties

Compound Name1-benzyl-3-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]urea;hydrochloride
PubChem CID119637387
Molecular FormulaC20H31ClN4O2
Molecular Weight394.95 g/mol
Exact Mass394.21
IUPAC Name1-benzyl-3-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]urea;hydrochloride
SMILESCC(C)C(NC(=O)NCc1ccccc1)C(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C20H30N4O2.ClH/c1-14(2)18(23-20(26)21-12-15-6-4-3-5-7-15)19(25)24-11-10-16-8-9-17(13-24)22-16;/h3-7,14,16-18,22H,8-13H2,1-2H3,(H2,21,23,26);1H
InChIKeyRTUDSHFZFLRGNZ-UHFFFAOYSA-N
XLogP2.29
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.95
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 119167348
1-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea
CID 55685241
1-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea;hydrochloride
CID 119663275
1-benzyl-3-[1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 55914482
N-benzyl-2-[4-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperazin-1-yl]acetamide
CID 55543585
N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 119636248
N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-phenylpropan-2-yl]benzamide;hydrochloride
CID 119635457
1-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-phenylethyl)urea
CID 67299403
N-[(2S)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-2-methoxyacetamide
CID 119637146
N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 119635458
1-benzyl-3-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]urea
CID 4240009
N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide;hydrochloride
CID 119638115

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]urea;hydrochloride?
The IUPAC name of 1-benzyl-3-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]urea;hydrochloride (CID 119637387) is 1-benzyl-3-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]urea;hydrochloride.
What is the SMILES notation for 1-benzyl-3-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]urea;hydrochloride?
The canonical SMILES for 1-benzyl-3-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]urea;hydrochloride is CC(C)C(NC(=O)NCc1ccccc1)C(=O)N1CCC2CCC(C1)N2.Cl.
What is the InChIKey of 1-benzyl-3-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]urea;hydrochloride?
The InChIKey is RTUDSHFZFLRGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2.ClH/c1-14(2)18(23-20(26)21-12-15-6-4-3-5-7-15)19(25)24-11-10-16-8-9-17(13-24)22-16;/h3-7,14,16-18,22H,8-13H2,1-2H3,(H2,21,23,26);1H.
What are the key properties of 1-benzyl-3-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]urea;hydrochloride?
1-benzyl-3-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]urea;hydrochloride has a molecular weight of 394.95 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]urea;hydrochloride is sourced from PubChem (CID 119637387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).