1-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea;hydrochloride

C21H35ClN4O3 — CID 119663275

IUPAC1-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea;hydrochloride
SMILESCC(C)C(NC(=O)NCc1ccccc1)C(=O)N1CCC(OCCCN)CC1.Cl
InChIInChI=1S/C21H34N4O3.ClH/c1-16(2)19(24-21(27)23-15-17-7-4-3-5-8-17)20(26)25-12-9-18(10-13-25)28-14-6-11-22;/h3-5,7-8,16,18-19H,6,9-15,22H2,1-2H3,(H2,23,24,27);1H
InChIKeyFCQAHXINNXSAFY-UHFFFAOYSA-N
MW426.99 g/mol
LogP2.29
Rot. Bonds9

About 1-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea;hydrochloride

1-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea;hydrochloride (PubChem CID 119663275) has the molecular formula C21H35ClN4O3 and a molecular weight of 426.99 g/mol. Its IUPAC name is 1-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea;hydrochloride.

Molecular Properties

Compound Name1-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea;hydrochloride
PubChem CID119663275
Molecular FormulaC21H35ClN4O3
Molecular Weight426.99 g/mol
Exact Mass426.24
IUPAC Name1-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea;hydrochloride
SMILESCC(C)C(NC(=O)NCc1ccccc1)C(=O)N1CCC(OCCCN)CC1.Cl
InChIInChI=1S/C21H34N4O3.ClH/c1-16(2)19(24-21(27)23-15-17-7-4-3-5-8-17)20(26)25-12-9-18(10-13-25)28-14-6-11-22;/h3-5,7-8,16,18-19H,6,9-15,22H2,1-2H3,(H2,23,24,27);1H
InChIKeyFCQAHXINNXSAFY-UHFFFAOYSA-N
XLogP2.29
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.99
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 119662392
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-benzylsulfanyl-3-methylbutan-1-one;hydrochloride
CID 119663139
N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 119662801
1-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea
CID 55685241
1-benzyl-3-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]urea;hydrochloride
CID 119637387
N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopentan-2-yl]-2-phenylacetamide
CID 119662177
1-[4-(3-aminopropoxy)piperidin-1-yl]-2,2-diphenylethanone
CID 119663605
N-benzyl-2-[4-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperazin-1-yl]acetamide
CID 55543585
1-benzyl-3-[1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 55914482
1-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 119167348
N-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxo-1-phenylethyl]benzamide
CID 119661612
N-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide;hydrochloride
CID 119373353

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea;hydrochloride?
The IUPAC name of 1-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea;hydrochloride (CID 119663275) is 1-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea;hydrochloride.
What is the SMILES notation for 1-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea;hydrochloride?
The canonical SMILES for 1-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea;hydrochloride is CC(C)C(NC(=O)NCc1ccccc1)C(=O)N1CCC(OCCCN)CC1.Cl.
What is the InChIKey of 1-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea;hydrochloride?
The InChIKey is FCQAHXINNXSAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3.ClH/c1-16(2)19(24-21(27)23-15-17-7-4-3-5-8-17)20(26)25-12-9-18(10-13-25)28-14-6-11-22;/h3-5,7-8,16,18-19H,6,9-15,22H2,1-2H3,(H2,23,24,27);1H.
What are the key properties of 1-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea;hydrochloride?
1-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea;hydrochloride has a molecular weight of 426.99 g/mol, XLogP of 2.29, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea;hydrochloride is sourced from PubChem (CID 119663275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).