3-methylbutyl N-[(2-pyrrolidin-1-ylbenzoyl)amino]carbamate

C17H25N3O3 — CID 168514595

IUPAC3-methylbutyl N-[(2-pyrrolidin-1-ylbenzoyl)amino]carbamate
SMILESCC(C)CCOC(=O)NNC(=O)c1ccccc1N1CCCC1
InChIInChI=1S/C17H25N3O3/c1-13(2)9-12-23-17(22)19-18-16(21)14-7-3-4-8-15(14)20-10-5-6-11-20/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyPRNAZQJBBWVMTA-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.70
Rot. Bonds5

About 3-methylbutyl N-[(2-pyrrolidin-1-ylbenzoyl)amino]carbamate

3-methylbutyl N-[(2-pyrrolidin-1-ylbenzoyl)amino]carbamate (PubChem CID 168514595) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-methylbutyl N-[(2-pyrrolidin-1-ylbenzoyl)amino]carbamate.

Molecular Properties

Compound Name3-methylbutyl N-[(2-pyrrolidin-1-ylbenzoyl)amino]carbamate
PubChem CID168514595
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name3-methylbutyl N-[(2-pyrrolidin-1-ylbenzoyl)amino]carbamate
SMILESCC(C)CCOC(=O)NNC(=O)c1ccccc1N1CCCC1
InChIInChI=1S/C17H25N3O3/c1-13(2)9-12-23-17(22)19-18-16(21)14-7-3-4-8-15(14)20-10-5-6-11-20/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyPRNAZQJBBWVMTA-UHFFFAOYSA-N
XLogP2.70
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(3-methylbutoxy)phenyl]methyl]-2-morpholin-4-ylbenzamide
CID 60621982
N-phenyl-2-pyrrolidin-1-ylbenzamide
CID 168515905
benzyl 2-pyrrolidin-1-ylbenzoate
CID 168514928
N-(2-ethylphenyl)-2-pyrrolidin-1-ylbenzamide
CID 168513079
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
3-methylbutyl N-phenylcarbamate
CID 69480810
N-[(E)-3-methyl-1-(2-piperidin-1-ylphenyl)but-1-enyl]acetamide
CID 15407123
3-methylbutyl 3-phenyl-2-(2-piperidin-1-ylethylamino)propanoate
CID 110185924
2-pyrrolidin-1-ylbenzoyl chloride
CID 140507858
N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 168514596
2-chloro-N'-[4-(3-methylbutoxy)benzoyl]benzohydrazide
CID 4927887
N-(2-morpholin-4-ylethyl)-2-pyrrolidin-1-ylbenzamide
CID 168512683

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl N-[(2-pyrrolidin-1-ylbenzoyl)amino]carbamate?
The IUPAC name of 3-methylbutyl N-[(2-pyrrolidin-1-ylbenzoyl)amino]carbamate (CID 168514595) is 3-methylbutyl N-[(2-pyrrolidin-1-ylbenzoyl)amino]carbamate.
What is the SMILES notation for 3-methylbutyl N-[(2-pyrrolidin-1-ylbenzoyl)amino]carbamate?
The canonical SMILES for 3-methylbutyl N-[(2-pyrrolidin-1-ylbenzoyl)amino]carbamate is CC(C)CCOC(=O)NNC(=O)c1ccccc1N1CCCC1.
What is the InChIKey of 3-methylbutyl N-[(2-pyrrolidin-1-ylbenzoyl)amino]carbamate?
The InChIKey is PRNAZQJBBWVMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-13(2)9-12-23-17(22)19-18-16(21)14-7-3-4-8-15(14)20-10-5-6-11-20/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,18,21)(H,19,22).
What are the key properties of 3-methylbutyl N-[(2-pyrrolidin-1-ylbenzoyl)amino]carbamate?
3-methylbutyl N-[(2-pyrrolidin-1-ylbenzoyl)amino]carbamate has a molecular weight of 319.41 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl N-[(2-pyrrolidin-1-ylbenzoyl)amino]carbamate is sourced from PubChem (CID 168514595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).