3-[1-(1-aminopropylidenecarbamoyl)piperidin-4-yl]butyl acetate

C15H27N3O3 — CID 91387980

IUPAC3-[1-(1-aminopropylidenecarbamoyl)piperidin-4-yl]butyl acetate
SMILESCCC(N)=NC(=O)N1CCC(C(C)CCOC(C)=O)CC1
InChIInChI=1S/C15H27N3O3/c1-4-14(16)17-15(20)18-8-5-13(6-9-18)11(2)7-10-21-12(3)19/h11,13H,4-10H2,1-3H3,(H2,16,17,20)
InChIKeyPWOCLQSXLKGQSG-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.17
Rot. Bonds5

About 3-[1-(1-aminopropylidenecarbamoyl)piperidin-4-yl]butyl acetate

3-[1-(1-aminopropylidenecarbamoyl)piperidin-4-yl]butyl acetate (PubChem CID 91387980) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-[1-(1-aminopropylidenecarbamoyl)piperidin-4-yl]butyl acetate.

Molecular Properties

Compound Name3-[1-(1-aminopropylidenecarbamoyl)piperidin-4-yl]butyl acetate
PubChem CID91387980
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name3-[1-(1-aminopropylidenecarbamoyl)piperidin-4-yl]butyl acetate
SMILESCCC(N)=NC(=O)N1CCC(C(C)CCOC(C)=O)CC1
InChIInChI=1S/C15H27N3O3/c1-4-14(16)17-15(20)18-8-5-13(6-9-18)11(2)7-10-21-12(3)19/h11,13H,4-10H2,1-3H3,(H2,16,17,20)
InChIKeyPWOCLQSXLKGQSG-UHFFFAOYSA-N
XLogP2.17
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[1-[(1-Amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butanoic acid
CID 123439132
N-(1-aminopropylidene)-4-[(2R)-4-hydroxybutan-2-yl]piperidine-1-carboxamide
CID 143776658

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-aminopropylidenecarbamoyl)piperidin-4-yl]butyl acetate?
The IUPAC name of 3-[1-(1-aminopropylidenecarbamoyl)piperidin-4-yl]butyl acetate (CID 91387980) is 3-[1-(1-aminopropylidenecarbamoyl)piperidin-4-yl]butyl acetate.
What is the SMILES notation for 3-[1-(1-aminopropylidenecarbamoyl)piperidin-4-yl]butyl acetate?
The canonical SMILES for 3-[1-(1-aminopropylidenecarbamoyl)piperidin-4-yl]butyl acetate is CCC(N)=NC(=O)N1CCC(C(C)CCOC(C)=O)CC1.
What is the InChIKey of 3-[1-(1-aminopropylidenecarbamoyl)piperidin-4-yl]butyl acetate?
The InChIKey is PWOCLQSXLKGQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-4-14(16)17-15(20)18-8-5-13(6-9-18)11(2)7-10-21-12(3)19/h11,13H,4-10H2,1-3H3,(H2,16,17,20).
What are the key properties of 3-[1-(1-aminopropylidenecarbamoyl)piperidin-4-yl]butyl acetate?
3-[1-(1-aminopropylidenecarbamoyl)piperidin-4-yl]butyl acetate has a molecular weight of 297.40 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-aminopropylidenecarbamoyl)piperidin-4-yl]butyl acetate is sourced from PubChem (CID 91387980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).