1-[[1-[4-(methylamino)butanoyl]piperidin-2-yl]methyl]-3-phenylurea

C18H28N4O2 — CID 119728803

IUPAC1-[[1-[4-(methylamino)butanoyl]piperidin-2-yl]methyl]-3-phenylurea
SMILESCNCCCC(=O)N1CCCCC1CNC(=O)Nc1ccccc1
InChIInChI=1S/C18H28N4O2/c1-19-12-7-11-17(23)22-13-6-5-10-16(22)14-20-18(24)21-15-8-3-2-4-9-15/h2-4,8-9,16,19H,5-7,10-14H2,1H3,(H2,20,21,24)
InChIKeyFSFDURVMGQBBGZ-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.19
Rot. Bonds7

About 1-[[1-[4-(methylamino)butanoyl]piperidin-2-yl]methyl]-3-phenylurea

1-[[1-[4-(methylamino)butanoyl]piperidin-2-yl]methyl]-3-phenylurea (PubChem CID 119728803) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[[1-[4-(methylamino)butanoyl]piperidin-2-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[1-[4-(methylamino)butanoyl]piperidin-2-yl]methyl]-3-phenylurea
PubChem CID119728803
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-[[1-[4-(methylamino)butanoyl]piperidin-2-yl]methyl]-3-phenylurea
SMILESCNCCCC(=O)N1CCCCC1CNC(=O)Nc1ccccc1
InChIInChI=1S/C18H28N4O2/c1-19-12-7-11-17(23)22-13-6-5-10-16(22)14-20-18(24)21-15-8-3-2-4-9-15/h2-4,8-9,16,19H,5-7,10-14H2,1H3,(H2,20,21,24)
InChIKeyFSFDURVMGQBBGZ-UHFFFAOYSA-N
XLogP2.19
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.19
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-[2-(2-methoxyethylamino)acetyl]piperidin-2-yl]methyl]-3-phenylurea
CID 119728833
1-[[1-[3-(3,4-difluorophenyl)propanoyl]piperidin-2-yl]methyl]-3-phenylurea
CID 86881246
1-phenyl-3-[[1-(2-pyrrolidin-2-ylacetyl)piperidin-2-yl]methyl]urea;hydrochloride
CID 119728830
3-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]propanoic acid
CID 119123950
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 81483955
1-[1-[4-(methylamino)butanoyl]piperidin-4-yl]-3-phenylurea;hydrochloride
CID 119750416
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylurea
CID 66794348
N-[[1-(4-aminobutanoyl)piperidin-2-yl]methyl]benzamide;hydrochloride
CID 119313514
2-[1-[4-(methylamino)butanoyl]pyrrolidin-2-yl]acetic acid
CID 61371159
1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenylurea
CID 66260760
3-amino-N-[[1-(4-phenylbutanoyl)piperidin-2-yl]methyl]propanamide
CID 120579429
N-(cyclohexylmethyl)-2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]acetamide
CID 55626345

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[4-(methylamino)butanoyl]piperidin-2-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[1-[4-(methylamino)butanoyl]piperidin-2-yl]methyl]-3-phenylurea (CID 119728803) is 1-[[1-[4-(methylamino)butanoyl]piperidin-2-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[1-[4-(methylamino)butanoyl]piperidin-2-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[1-[4-(methylamino)butanoyl]piperidin-2-yl]methyl]-3-phenylurea is CNCCCC(=O)N1CCCCC1CNC(=O)Nc1ccccc1.
What is the InChIKey of 1-[[1-[4-(methylamino)butanoyl]piperidin-2-yl]methyl]-3-phenylurea?
The InChIKey is FSFDURVMGQBBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-19-12-7-11-17(23)22-13-6-5-10-16(22)14-20-18(24)21-15-8-3-2-4-9-15/h2-4,8-9,16,19H,5-7,10-14H2,1H3,(H2,20,21,24).
What are the key properties of 1-[[1-[4-(methylamino)butanoyl]piperidin-2-yl]methyl]-3-phenylurea?
1-[[1-[4-(methylamino)butanoyl]piperidin-2-yl]methyl]-3-phenylurea has a molecular weight of 332.45 g/mol, XLogP of 2.19, 7 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-2-yl]methyl]-3-phenylurea is sourced from PubChem (CID 119728803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).