2-(3,4-diaminobut-3-en-2-ylideneamino)-1-(4-methylpiperazin-1-yl)propan-1-one

C12H23N5O — CID 154012069

IUPAC2-(3,4-diaminobut-3-en-2-ylideneamino)-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESC/C(=N\C(C)C(=O)N1CCN(C)CC1)C(N)=CN
InChIInChI=1S/C12H23N5O/c1-9(11(14)8-13)15-10(2)12(18)17-6-4-16(3)5-7-17/h8,10H,4-7,13-14H2,1-3H3/b11-8?,15-9+
InChIKeyAATNAQDVUMSSMF-JWCIJZKPSA-N
MW253.35 g/mol
LogP-0.63
Rot. Bonds3

About 2-(3,4-diaminobut-3-en-2-ylideneamino)-1-(4-methylpiperazin-1-yl)propan-1-one

2-(3,4-diaminobut-3-en-2-ylideneamino)-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 154012069) has the molecular formula C12H23N5O and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-(3,4-diaminobut-3-en-2-ylideneamino)-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(3,4-diaminobut-3-en-2-ylideneamino)-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID154012069
Molecular FormulaC12H23N5O
Molecular Weight253.35 g/mol
Exact Mass253.19
IUPAC Name2-(3,4-diaminobut-3-en-2-ylideneamino)-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESC/C(=N\C(C)C(=O)N1CCN(C)CC1)C(N)=CN
InChIInChI=1S/C12H23N5O/c1-9(11(14)8-13)15-10(2)12(18)17-6-4-16(3)5-7-17/h8,10H,4-7,13-14H2,1-3H3/b11-8?,15-9+
InChIKeyAATNAQDVUMSSMF-JWCIJZKPSA-N
XLogP-0.63
TPSA87.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diaminobut-3-en-2-ylideneamino)-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-(3,4-diaminobut-3-en-2-ylideneamino)-1-(4-methylpiperazin-1-yl)propan-1-one (CID 154012069) is 2-(3,4-diaminobut-3-en-2-ylideneamino)-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-(3,4-diaminobut-3-en-2-ylideneamino)-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-(3,4-diaminobut-3-en-2-ylideneamino)-1-(4-methylpiperazin-1-yl)propan-1-one is C/C(=N\C(C)C(=O)N1CCN(C)CC1)C(N)=CN.
What is the InChIKey of 2-(3,4-diaminobut-3-en-2-ylideneamino)-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is AATNAQDVUMSSMF-JWCIJZKPSA-N. The full InChI is InChI=1S/C12H23N5O/c1-9(11(14)8-13)15-10(2)12(18)17-6-4-16(3)5-7-17/h8,10H,4-7,13-14H2,1-3H3/b11-8?,15-9+.
What are the key properties of 2-(3,4-diaminobut-3-en-2-ylideneamino)-1-(4-methylpiperazin-1-yl)propan-1-one?
2-(3,4-diaminobut-3-en-2-ylideneamino)-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 253.35 g/mol, XLogP of -0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diaminobut-3-en-2-ylideneamino)-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 154012069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).