N-[4-[3-(dimethylamino)propylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide

C14H21N3O2 — CID 27349

IUPACN-[4-[3-(dimethylamino)propylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide
SMILESCC(=O)Nc1ccc(NCCCN(C)C)c(=O)cc1
InChIInChI=1S/C14H21N3O2/c1-11(18)16-12-5-7-13(14(19)8-6-12)15-9-4-10-17(2)3/h5-8H,4,9-10H2,1-3H3,(H,15,19)(H,16,18)
InChIKeyMGBMBEHKCRQFGA-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.37
Rot. Bonds6

About N-[4-[3-(dimethylamino)propylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide

N-[4-[3-(dimethylamino)propylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide (PubChem CID 27349) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is N-[4-[3-(dimethylamino)propylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(dimethylamino)propylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide
PubChem CID27349
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC NameN-[4-[3-(dimethylamino)propylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide
SMILESCC(=O)Nc1ccc(NCCCN(C)C)c(=O)cc1
InChIInChI=1S/C14H21N3O2/c1-11(18)16-12-5-7-13(14(19)8-6-12)15-9-4-10-17(2)3/h5-8H,4,9-10H2,1-3H3,(H,15,19)(H,16,18)
InChIKeyMGBMBEHKCRQFGA-UHFFFAOYSA-N
XLogP1.37
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dimethylamino)propylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide?
The IUPAC name of N-[4-[3-(dimethylamino)propylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide (CID 27349) is N-[4-[3-(dimethylamino)propylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide.
What is the SMILES notation for N-[4-[3-(dimethylamino)propylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide?
The canonical SMILES for N-[4-[3-(dimethylamino)propylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide is CC(=O)Nc1ccc(NCCCN(C)C)c(=O)cc1.
What is the InChIKey of N-[4-[3-(dimethylamino)propylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide?
The InChIKey is MGBMBEHKCRQFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-11(18)16-12-5-7-13(14(19)8-6-12)15-9-4-10-17(2)3/h5-8H,4,9-10H2,1-3H3,(H,15,19)(H,16,18).
What are the key properties of N-[4-[3-(dimethylamino)propylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide?
N-[4-[3-(dimethylamino)propylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide has a molecular weight of 263.34 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dimethylamino)propylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide is sourced from PubChem (CID 27349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).