4-amino-N-[(3E)-6-chlorohexa-1,3-dien-3-yl]piperidine-1-carboxamide

C12H20ClN3O — CID 89214869

IUPAC4-amino-N-[(3E)-6-chlorohexa-1,3-dien-3-yl]piperidine-1-carboxamide
SMILESC=C/C(=C\CCCl)NC(=O)N1CCC(N)CC1
InChIInChI=1S/C12H20ClN3O/c1-2-11(4-3-7-13)15-12(17)16-8-5-10(14)6-9-16/h2,4,10H,1,3,5-9,14H2,(H,15,17)/b11-4+
InChIKeyHBIYGFJGERGWNG-NYYWCZLTSA-N
MW257.76 g/mol
LogP1.82
Rot. Bonds4

About 4-amino-N-[(3E)-6-chlorohexa-1,3-dien-3-yl]piperidine-1-carboxamide

4-amino-N-[(3E)-6-chlorohexa-1,3-dien-3-yl]piperidine-1-carboxamide (PubChem CID 89214869) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 4-amino-N-[(3E)-6-chlorohexa-1,3-dien-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(3E)-6-chlorohexa-1,3-dien-3-yl]piperidine-1-carboxamide
PubChem CID89214869
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name4-amino-N-[(3E)-6-chlorohexa-1,3-dien-3-yl]piperidine-1-carboxamide
SMILESC=C/C(=C\CCCl)NC(=O)N1CCC(N)CC1
InChIInChI=1S/C12H20ClN3O/c1-2-11(4-3-7-13)15-12(17)16-8-5-10(14)6-9-16/h2,4,10H,1,3,5-9,14H2,(H,15,17)/b11-4+
InChIKeyHBIYGFJGERGWNG-NYYWCZLTSA-N
XLogP1.82
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3E)-6-chlorohexa-1,3-dien-3-yl]piperidine-1-carboxamide?
The IUPAC name of 4-amino-N-[(3E)-6-chlorohexa-1,3-dien-3-yl]piperidine-1-carboxamide (CID 89214869) is 4-amino-N-[(3E)-6-chlorohexa-1,3-dien-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-amino-N-[(3E)-6-chlorohexa-1,3-dien-3-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-amino-N-[(3E)-6-chlorohexa-1,3-dien-3-yl]piperidine-1-carboxamide is C=C/C(=C\CCCl)NC(=O)N1CCC(N)CC1.
What is the InChIKey of 4-amino-N-[(3E)-6-chlorohexa-1,3-dien-3-yl]piperidine-1-carboxamide?
The InChIKey is HBIYGFJGERGWNG-NYYWCZLTSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-2-11(4-3-7-13)15-12(17)16-8-5-10(14)6-9-16/h2,4,10H,1,3,5-9,14H2,(H,15,17)/b11-4+.
What are the key properties of 4-amino-N-[(3E)-6-chlorohexa-1,3-dien-3-yl]piperidine-1-carboxamide?
4-amino-N-[(3E)-6-chlorohexa-1,3-dien-3-yl]piperidine-1-carboxamide has a molecular weight of 257.76 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3E)-6-chlorohexa-1,3-dien-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 89214869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).