1-[1-[4-(methylamino)butanoyl]piperidin-4-yl]-3-phenylurea;hydrochloride

C17H27ClN4O2 — CID 119750416

IUPAC1-[1-[4-(methylamino)butanoyl]piperidin-4-yl]-3-phenylurea;hydrochloride
SMILESCNCCCC(=O)N1CCC(NC(=O)Nc2ccccc2)CC1.Cl
InChIInChI=1S/C17H26N4O2.ClH/c1-18-11-5-8-16(22)21-12-9-15(10-13-21)20-17(23)19-14-6-3-2-4-7-14;/h2-4,6-7,15,18H,5,8-13H2,1H3,(H2,19,20,23);1H
InChIKeyAJBQBBOZXJBTQH-UHFFFAOYSA-N
MW354.88 g/mol
LogP2.22
Rot. Bonds6

About 1-[1-[4-(methylamino)butanoyl]piperidin-4-yl]-3-phenylurea;hydrochloride

1-[1-[4-(methylamino)butanoyl]piperidin-4-yl]-3-phenylurea;hydrochloride (PubChem CID 119750416) has the molecular formula C17H27ClN4O2 and a molecular weight of 354.88 g/mol. Its IUPAC name is 1-[1-[4-(methylamino)butanoyl]piperidin-4-yl]-3-phenylurea;hydrochloride.

Molecular Properties

Compound Name1-[1-[4-(methylamino)butanoyl]piperidin-4-yl]-3-phenylurea;hydrochloride
PubChem CID119750416
Molecular FormulaC17H27ClN4O2
Molecular Weight354.88 g/mol
Exact Mass354.18
IUPAC Name1-[1-[4-(methylamino)butanoyl]piperidin-4-yl]-3-phenylurea;hydrochloride
SMILESCNCCCC(=O)N1CCC(NC(=O)Nc2ccccc2)CC1.Cl
InChIInChI=1S/C17H26N4O2.ClH/c1-18-11-5-8-16(22)21-12-9-15(10-13-21)20-17(23)19-14-6-3-2-4-7-14;/h2-4,6-7,15,18H,5,8-13H2,1H3,(H2,19,20,23);1H
InChIKeyAJBQBBOZXJBTQH-UHFFFAOYSA-N
XLogP2.22
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 52.22
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-[1-(3-methylbutanoyl)piperidin-4-yl]-3-phenylurea
CID 110638001
1-[1-(4-aminobutanoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride
CID 119295427
1-(4-fluorophenyl)-3-[1-[2-(methylamino)acetyl]piperidin-4-yl]urea
CID 119734443
N-[1-[4-(methylamino)butanoyl]piperidin-4-yl]butanamide
CID 54871679
1-phenyl-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]urea
CID 86834875
N-[4-(4-benzamidopiperidin-1-yl)-4-oxobutyl]benzamide
CID 34423868
2-[4-(phenylcarbamoylamino)piperidine-1-carbonyl]benzoic acid
CID 113083323
1-[[1-[4-(methylamino)butanoyl]piperidin-2-yl]methyl]-3-phenylurea
CID 119728803
1-[3-(methylsulfamoyl)phenyl]-3-[1-(3-phenylpropanoyl)piperidin-4-yl]urea
CID 47041937
1-(1-acetylpiperidin-4-yl)-3-(4-phenoxyphenyl)urea
CID 25070785
N-(2-bromophenyl)-1-[4-(methylamino)butanoyl]piperidine-4-carboxamide;hydrochloride
CID 119768316
1-(1-methanidylpiperidin-4-yl)-3-phenylurea;yttrium
CID 59803141

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(methylamino)butanoyl]piperidin-4-yl]-3-phenylurea;hydrochloride?
The IUPAC name of 1-[1-[4-(methylamino)butanoyl]piperidin-4-yl]-3-phenylurea;hydrochloride (CID 119750416) is 1-[1-[4-(methylamino)butanoyl]piperidin-4-yl]-3-phenylurea;hydrochloride.
What is the SMILES notation for 1-[1-[4-(methylamino)butanoyl]piperidin-4-yl]-3-phenylurea;hydrochloride?
The canonical SMILES for 1-[1-[4-(methylamino)butanoyl]piperidin-4-yl]-3-phenylurea;hydrochloride is CNCCCC(=O)N1CCC(NC(=O)Nc2ccccc2)CC1.Cl.
What is the InChIKey of 1-[1-[4-(methylamino)butanoyl]piperidin-4-yl]-3-phenylurea;hydrochloride?
The InChIKey is AJBQBBOZXJBTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2.ClH/c1-18-11-5-8-16(22)21-12-9-15(10-13-21)20-17(23)19-14-6-3-2-4-7-14;/h2-4,6-7,15,18H,5,8-13H2,1H3,(H2,19,20,23);1H.
What are the key properties of 1-[1-[4-(methylamino)butanoyl]piperidin-4-yl]-3-phenylurea;hydrochloride?
1-[1-[4-(methylamino)butanoyl]piperidin-4-yl]-3-phenylurea;hydrochloride has a molecular weight of 354.88 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(methylamino)butanoyl]piperidin-4-yl]-3-phenylurea;hydrochloride is sourced from PubChem (CID 119750416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).