methyl 4-(3-phenylpropylcarbamoyl)piperazine-1-carboxylate

C16H23N3O3 — CID 118398412

IUPACmethyl 4-(3-phenylpropylcarbamoyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)NCCCc2ccccc2)CC1
InChIInChI=1S/C16H23N3O3/c1-22-16(21)19-12-10-18(11-13-19)15(20)17-9-5-8-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3,(H,17,20)
InChIKeyNZUMJZGPDXSCFE-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.71
Rot. Bonds4

About methyl 4-(3-phenylpropylcarbamoyl)piperazine-1-carboxylate

methyl 4-(3-phenylpropylcarbamoyl)piperazine-1-carboxylate (PubChem CID 118398412) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is methyl 4-(3-phenylpropylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-phenylpropylcarbamoyl)piperazine-1-carboxylate
PubChem CID118398412
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Namemethyl 4-(3-phenylpropylcarbamoyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)NCCCc2ccccc2)CC1
InChIInChI=1S/C16H23N3O3/c1-22-16(21)19-12-10-18(11-13-19)15(20)17-9-5-8-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3,(H,17,20)
InChIKeyNZUMJZGPDXSCFE-UHFFFAOYSA-N
XLogP1.71
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-formyl-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 108988593
methyl 4-(2-phenylethyl)piperazine-1-carboxylate
CID 1246166
4-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 86912616
4-[2-(3-methoxyphenyl)ethyl]-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 113109361
4-(3,4-dimethoxyphenyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110199
4-benzhydryl-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 46100871
4-(2-anilino-2-oxoethyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 31065316
4-(2-fluorophenyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 27534631
4-(4-fluorophenyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 84526356
4-(4-acetamidophenyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110204
4-[(2R)-2-cyclopropyl-2-hydroxyethyl]-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 97039182
N-(3-phenylpropyl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113110182

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-phenylpropylcarbamoyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(3-phenylpropylcarbamoyl)piperazine-1-carboxylate (CID 118398412) is methyl 4-(3-phenylpropylcarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(3-phenylpropylcarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(3-phenylpropylcarbamoyl)piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)NCCCc2ccccc2)CC1.
What is the InChIKey of methyl 4-(3-phenylpropylcarbamoyl)piperazine-1-carboxylate?
The InChIKey is NZUMJZGPDXSCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-22-16(21)19-12-10-18(11-13-19)15(20)17-9-5-8-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3,(H,17,20).
What are the key properties of methyl 4-(3-phenylpropylcarbamoyl)piperazine-1-carboxylate?
methyl 4-(3-phenylpropylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 305.38 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-phenylpropylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 118398412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).