4-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]butylurea

C19H29N3O2 — CID 166835126

IUPAC4-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]butylurea
SMILESCc1cccc(CC(=O)N2CCC(CCCCNC(N)=O)CC2)c1
InChIInChI=1S/C19H29N3O2/c1-15-5-4-7-17(13-15)14-18(23)22-11-8-16(9-12-22)6-2-3-10-21-19(20)24/h4-5,7,13,16H,2-3,6,8-12,14H2,1H3,(H3,20,21,24)
InChIKeyNUXSNOLLWLXESO-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.61
Rot. Bonds7

About 4-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]butylurea

4-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]butylurea (PubChem CID 166835126) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 4-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]butylurea.

Molecular Properties

Compound Name4-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]butylurea
PubChem CID166835126
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name4-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]butylurea
SMILESCc1cccc(CC(=O)N2CCC(CCCCNC(N)=O)CC2)c1
InChIInChI=1S/C19H29N3O2/c1-15-5-4-7-17(13-15)14-18(23)22-11-8-16(9-12-22)6-2-3-10-21-19(20)24/h4-5,7,13,16H,2-3,6,8-12,14H2,1H3,(H3,20,21,24)
InChIKeyNUXSNOLLWLXESO-UHFFFAOYSA-N
XLogP2.61
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminopiperidin-1-yl)-2-(3-methylphenyl)ethanone
CID 62387830
1-[4-(bromomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 80677729
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 63263153
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone;hydrochloride
CID 91659501
2-(3-methylphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110755251
1-ethyl-3-[4-[1-(2-phenylacetyl)piperidin-4-yl]butyl]urea
CID 169317885
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 66291636
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 79737478
1-(4-amino-3-methylpiperidin-1-yl)-2-(3-methylphenyl)ethanone
CID 79880159
2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817960
1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 52992527
1-[4-methyl-4-(methylamino)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 115304471

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]butylurea?
The IUPAC name of 4-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]butylurea (CID 166835126) is 4-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]butylurea.
What is the SMILES notation for 4-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]butylurea?
The canonical SMILES for 4-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]butylurea is Cc1cccc(CC(=O)N2CCC(CCCCNC(N)=O)CC2)c1.
What is the InChIKey of 4-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]butylurea?
The InChIKey is NUXSNOLLWLXESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-15-5-4-7-17(13-15)14-18(23)22-11-8-16(9-12-22)6-2-3-10-21-19(20)24/h4-5,7,13,16H,2-3,6,8-12,14H2,1H3,(H3,20,21,24).
What are the key properties of 4-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]butylurea?
4-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]butylurea has a molecular weight of 331.46 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]butylurea is sourced from PubChem (CID 166835126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).