2-[(3-imino-2-methylpropylidene)amino]-1-[4-(methylamino)piperidin-1-yl]ethanone

C12H22N4O — CID 123436834

IUPAC2-[(3-imino-2-methylpropylidene)amino]-1-[4-(methylamino)piperidin-1-yl]ethanone
SMILES[H]/N=C/C(C)/C=N/CC(=O)N1CCC(NC)CC1
InChIInChI=1S/C12H22N4O/c1-10(7-13)8-15-9-12(17)16-5-3-11(14-2)4-6-16/h7-8,10-11,13-14H,3-6,9H2,1-2H3/b13-7+,15-8+
InChIKeyYHFSSSVFMBVMSO-KUADPSCUSA-N
MW238.33 g/mol
LogP0.55
Rot. Bonds5

About 2-[(3-imino-2-methylpropylidene)amino]-1-[4-(methylamino)piperidin-1-yl]ethanone

2-[(3-imino-2-methylpropylidene)amino]-1-[4-(methylamino)piperidin-1-yl]ethanone (PubChem CID 123436834) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-[(3-imino-2-methylpropylidene)amino]-1-[4-(methylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3-imino-2-methylpropylidene)amino]-1-[4-(methylamino)piperidin-1-yl]ethanone
PubChem CID123436834
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name2-[(3-imino-2-methylpropylidene)amino]-1-[4-(methylamino)piperidin-1-yl]ethanone
SMILES[H]/N=C/C(C)/C=N/CC(=O)N1CCC(NC)CC1
InChIInChI=1S/C12H22N4O/c1-10(7-13)8-15-9-12(17)16-5-3-11(14-2)4-6-16/h7-8,10-11,13-14H,3-6,9H2,1-2H3/b13-7+,15-8+
InChIKeyYHFSSSVFMBVMSO-KUADPSCUSA-N
XLogP0.55
TPSA68.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-imino-2-methylpropylidene)amino]-1-[4-(methylamino)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(3-imino-2-methylpropylidene)amino]-1-[4-(methylamino)piperidin-1-yl]ethanone (CID 123436834) is 2-[(3-imino-2-methylpropylidene)amino]-1-[4-(methylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(3-imino-2-methylpropylidene)amino]-1-[4-(methylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(3-imino-2-methylpropylidene)amino]-1-[4-(methylamino)piperidin-1-yl]ethanone is [H]/N=C/C(C)/C=N/CC(=O)N1CCC(NC)CC1.
What is the InChIKey of 2-[(3-imino-2-methylpropylidene)amino]-1-[4-(methylamino)piperidin-1-yl]ethanone?
The InChIKey is YHFSSSVFMBVMSO-KUADPSCUSA-N. The full InChI is InChI=1S/C12H22N4O/c1-10(7-13)8-15-9-12(17)16-5-3-11(14-2)4-6-16/h7-8,10-11,13-14H,3-6,9H2,1-2H3/b13-7+,15-8+.
What are the key properties of 2-[(3-imino-2-methylpropylidene)amino]-1-[4-(methylamino)piperidin-1-yl]ethanone?
2-[(3-imino-2-methylpropylidene)amino]-1-[4-(methylamino)piperidin-1-yl]ethanone has a molecular weight of 238.33 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-imino-2-methylpropylidene)amino]-1-[4-(methylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 123436834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).