(1-heptan-2-ylpyrrolidin-2-yl)-piperazin-1-ylmethanone

C16H31N3O — CID 80557727

IUPAC(1-heptan-2-ylpyrrolidin-2-yl)-piperazin-1-ylmethanone
SMILESCCCCCC(C)N1CCCC1C(=O)N1CCNCC1
InChIInChI=1S/C16H31N3O/c1-3-4-5-7-14(2)19-11-6-8-15(19)16(20)18-12-9-17-10-13-18/h14-15,17H,3-13H2,1-2H3
InChIKeyLQKYFGKQPXKANS-UHFFFAOYSA-N
MW281.44 g/mol
LogP1.85
Rot. Bonds6

About (1-heptan-2-ylpyrrolidin-2-yl)-piperazin-1-ylmethanone

(1-heptan-2-ylpyrrolidin-2-yl)-piperazin-1-ylmethanone (PubChem CID 80557727) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is (1-heptan-2-ylpyrrolidin-2-yl)-piperazin-1-ylmethanone.

Molecular Properties

Compound Name(1-heptan-2-ylpyrrolidin-2-yl)-piperazin-1-ylmethanone
PubChem CID80557727
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name(1-heptan-2-ylpyrrolidin-2-yl)-piperazin-1-ylmethanone
SMILESCCCCCC(C)N1CCCC1C(=O)N1CCNCC1
InChIInChI=1S/C16H31N3O/c1-3-4-5-7-14(2)19-11-6-8-15(19)16(20)18-12-9-17-10-13-18/h14-15,17H,3-13H2,1-2H3
InChIKeyLQKYFGKQPXKANS-UHFFFAOYSA-N
XLogP1.85
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 51.85
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

1-octan-2-ylpyrrolidine-2-carboxylic acid
CID 65056476
methyl 3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]butanoate
CID 61176470
2-methyl-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 61174938
[1-[1-(furan-2-yl)ethyl]pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 61175906
N-ethyl-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide
CID 61176280
2-methyl-3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propanenitrile
CID 61175138
1-heptan-2-ylpiperazine
CID 61464712
N,N-dimethyl-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide
CID 79154087
[1-[1-(2-methylpyrazol-3-yl)ethyl]pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 106758637
1-nonan-2-yl-2-pyrrolidin-2-ylpyrrolidine
CID 55053955
4-[(2S)-1-butan-2-ylpyrrolidine-2-carbonyl]morpholine-2-carboxylic acid
CID 170367679
2-methylpropyl 2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 61176281

Frequently Asked Questions

What is the IUPAC name of (1-heptan-2-ylpyrrolidin-2-yl)-piperazin-1-ylmethanone?
The IUPAC name of (1-heptan-2-ylpyrrolidin-2-yl)-piperazin-1-ylmethanone (CID 80557727) is (1-heptan-2-ylpyrrolidin-2-yl)-piperazin-1-ylmethanone.
What is the SMILES notation for (1-heptan-2-ylpyrrolidin-2-yl)-piperazin-1-ylmethanone?
The canonical SMILES for (1-heptan-2-ylpyrrolidin-2-yl)-piperazin-1-ylmethanone is CCCCCC(C)N1CCCC1C(=O)N1CCNCC1.
What is the InChIKey of (1-heptan-2-ylpyrrolidin-2-yl)-piperazin-1-ylmethanone?
The InChIKey is LQKYFGKQPXKANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-3-4-5-7-14(2)19-11-6-8-15(19)16(20)18-12-9-17-10-13-18/h14-15,17H,3-13H2,1-2H3.
What are the key properties of (1-heptan-2-ylpyrrolidin-2-yl)-piperazin-1-ylmethanone?
(1-heptan-2-ylpyrrolidin-2-yl)-piperazin-1-ylmethanone has a molecular weight of 281.44 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-heptan-2-ylpyrrolidin-2-yl)-piperazin-1-ylmethanone is sourced from PubChem (CID 80557727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).