3-(4,6-diaminohex-2-en-3-ylamino)-4-methylpentan-2-one

C12H25N3O — CID 90126804

IUPAC3-(4,6-diaminohex-2-en-3-ylamino)-4-methylpentan-2-one
SMILESCC=C(NC(C(C)=O)C(C)C)C(N)CCN
InChIInChI=1S/C12H25N3O/c1-5-11(10(14)6-7-13)15-12(8(2)3)9(4)16/h5,8,10,12,15H,6-7,13-14H2,1-4H3
InChIKeySRMHOFUZCGYRRS-UHFFFAOYSA-N
MW227.35 g/mol
LogP0.77
Rot. Bonds7

About 3-(4,6-diaminohex-2-en-3-ylamino)-4-methylpentan-2-one

3-(4,6-diaminohex-2-en-3-ylamino)-4-methylpentan-2-one (PubChem CID 90126804) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-(4,6-diaminohex-2-en-3-ylamino)-4-methylpentan-2-one.

Molecular Properties

Compound Name3-(4,6-diaminohex-2-en-3-ylamino)-4-methylpentan-2-one
PubChem CID90126804
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name3-(4,6-diaminohex-2-en-3-ylamino)-4-methylpentan-2-one
SMILESCC=C(NC(C(C)=O)C(C)C)C(N)CCN
InChIInChI=1S/C12H25N3O/c1-5-11(10(14)6-7-13)15-12(8(2)3)9(4)16/h5,8,10,12,15H,6-7,13-14H2,1-4H3
InChIKeySRMHOFUZCGYRRS-UHFFFAOYSA-N
XLogP0.77
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diaminohex-2-en-3-ylamino)-4-methylpentan-2-one?
The IUPAC name of 3-(4,6-diaminohex-2-en-3-ylamino)-4-methylpentan-2-one (CID 90126804) is 3-(4,6-diaminohex-2-en-3-ylamino)-4-methylpentan-2-one.
What is the SMILES notation for 3-(4,6-diaminohex-2-en-3-ylamino)-4-methylpentan-2-one?
The canonical SMILES for 3-(4,6-diaminohex-2-en-3-ylamino)-4-methylpentan-2-one is CC=C(NC(C(C)=O)C(C)C)C(N)CCN.
What is the InChIKey of 3-(4,6-diaminohex-2-en-3-ylamino)-4-methylpentan-2-one?
The InChIKey is SRMHOFUZCGYRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-5-11(10(14)6-7-13)15-12(8(2)3)9(4)16/h5,8,10,12,15H,6-7,13-14H2,1-4H3.
What are the key properties of 3-(4,6-diaminohex-2-en-3-ylamino)-4-methylpentan-2-one?
3-(4,6-diaminohex-2-en-3-ylamino)-4-methylpentan-2-one has a molecular weight of 227.35 g/mol, XLogP of 0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diaminohex-2-en-3-ylamino)-4-methylpentan-2-one is sourced from PubChem (CID 90126804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).