7,7-diamino-1-pyridin-3-ylheptan-1-one

C12H19N3O — CID 142992432

IUPAC7,7-diamino-1-pyridin-3-ylheptan-1-one
SMILESNC(N)CCCCCC(=O)c1cccnc1
InChIInChI=1S/C12H19N3O/c13-12(14)7-3-1-2-6-11(16)10-5-4-8-15-9-10/h4-5,8-9,12H,1-3,6-7,13-14H2
InChIKeyBQOULEGBZWQTGB-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.46
Rot. Bonds7

About 7,7-diamino-1-pyridin-3-ylheptan-1-one

7,7-diamino-1-pyridin-3-ylheptan-1-one (PubChem CID 142992432) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 7,7-diamino-1-pyridin-3-ylheptan-1-one.

Molecular Properties

Compound Name7,7-diamino-1-pyridin-3-ylheptan-1-one
PubChem CID142992432
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name7,7-diamino-1-pyridin-3-ylheptan-1-one
SMILESNC(N)CCCCCC(=O)c1cccnc1
InChIInChI=1S/C12H19N3O/c13-12(14)7-3-1-2-6-11(16)10-5-4-8-15-9-10/h4-5,8-9,12H,1-3,6-7,13-14H2
InChIKeyBQOULEGBZWQTGB-UHFFFAOYSA-N
XLogP1.46
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-pyridin-3-ylundecan-1-one
CID 19756112
1-pyridin-3-ylpentan-1-one
CID 12648543
7,7-dimethyl-1-pyridin-3-yloctane-1,6-dione
CID 157216244
5-ethoxy-1-pyridin-3-ylpentan-1-one
CID 121009142
5-(oxan-4-yl)-1-pyridin-3-ylpentan-1-one
CID 114191877
3-amino-1-pyridin-3-ylhexan-1-one
CID 116607864
2,2-diamino-1-pyridin-3-ylethanone
CID 174594045
methyl 4-oxo-4-pyridin-3-ylbutanoate
CID 15913004
4-(dibenzylamino)-1-pyridin-3-ylbutan-1-one
CID 166171937
4-[methyl-(methylideneamino)amino]-1-pyridin-3-ylbutan-1-one
CID 134334847
3-oxo-3-pyridin-3-ylpropanehydrazide
CID 150015439
3-oxo-3-pyridin-3-ylpropanoyl chloride
CID 23438608

Frequently Asked Questions

What is the IUPAC name of 7,7-diamino-1-pyridin-3-ylheptan-1-one?
The IUPAC name of 7,7-diamino-1-pyridin-3-ylheptan-1-one (CID 142992432) is 7,7-diamino-1-pyridin-3-ylheptan-1-one.
What is the SMILES notation for 7,7-diamino-1-pyridin-3-ylheptan-1-one?
The canonical SMILES for 7,7-diamino-1-pyridin-3-ylheptan-1-one is NC(N)CCCCCC(=O)c1cccnc1.
What is the InChIKey of 7,7-diamino-1-pyridin-3-ylheptan-1-one?
The InChIKey is BQOULEGBZWQTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c13-12(14)7-3-1-2-6-11(16)10-5-4-8-15-9-10/h4-5,8-9,12H,1-3,6-7,13-14H2.
What are the key properties of 7,7-diamino-1-pyridin-3-ylheptan-1-one?
7,7-diamino-1-pyridin-3-ylheptan-1-one has a molecular weight of 221.30 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-diamino-1-pyridin-3-ylheptan-1-one is sourced from PubChem (CID 142992432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).