3-[[formamido-(4-methylpiperazin-1-yl)methylidene]amino]-N-methylpropanamide

C11H21N5O2 — CID 118617365

IUPAC3-[[formamido-(4-methylpiperazin-1-yl)methylidene]amino]-N-methylpropanamide
SMILESCNC(=O)CC/N=C(\NC=O)N1CCN(C)CC1
InChIInChI=1S/C11H21N5O2/c1-12-10(18)3-4-13-11(14-9-17)16-7-5-15(2)6-8-16/h9H,3-8H2,1-2H3,(H,12,18)(H,13,14,17)
InChIKeyMMNNQNJRJRHPFM-UHFFFAOYSA-N
MW255.32 g/mol
LogP-1.53
Rot. Bonds4

About 3-[[formamido-(4-methylpiperazin-1-yl)methylidene]amino]-N-methylpropanamide

3-[[formamido-(4-methylpiperazin-1-yl)methylidene]amino]-N-methylpropanamide (PubChem CID 118617365) has the molecular formula C11H21N5O2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-[[formamido-(4-methylpiperazin-1-yl)methylidene]amino]-N-methylpropanamide.

Molecular Properties

Compound Name3-[[formamido-(4-methylpiperazin-1-yl)methylidene]amino]-N-methylpropanamide
PubChem CID118617365
Molecular FormulaC11H21N5O2
Molecular Weight255.32 g/mol
Exact Mass255.17
IUPAC Name3-[[formamido-(4-methylpiperazin-1-yl)methylidene]amino]-N-methylpropanamide
SMILESCNC(=O)CC/N=C(\NC=O)N1CCN(C)CC1
InChIInChI=1S/C11H21N5O2/c1-12-10(18)3-4-13-11(14-9-17)16-7-5-15(2)6-8-16/h9H,3-8H2,1-2H3,(H,12,18)(H,13,14,17)
InChIKeyMMNNQNJRJRHPFM-UHFFFAOYSA-N
XLogP-1.53
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 5-1.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[formamido-(4-methylpiperazin-1-yl)methylidene]amino]-N-methylpropanamide?
The IUPAC name of 3-[[formamido-(4-methylpiperazin-1-yl)methylidene]amino]-N-methylpropanamide (CID 118617365) is 3-[[formamido-(4-methylpiperazin-1-yl)methylidene]amino]-N-methylpropanamide.
What is the SMILES notation for 3-[[formamido-(4-methylpiperazin-1-yl)methylidene]amino]-N-methylpropanamide?
The canonical SMILES for 3-[[formamido-(4-methylpiperazin-1-yl)methylidene]amino]-N-methylpropanamide is CNC(=O)CC/N=C(\NC=O)N1CCN(C)CC1.
What is the InChIKey of 3-[[formamido-(4-methylpiperazin-1-yl)methylidene]amino]-N-methylpropanamide?
The InChIKey is MMNNQNJRJRHPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O2/c1-12-10(18)3-4-13-11(14-9-17)16-7-5-15(2)6-8-16/h9H,3-8H2,1-2H3,(H,12,18)(H,13,14,17).
What are the key properties of 3-[[formamido-(4-methylpiperazin-1-yl)methylidene]amino]-N-methylpropanamide?
3-[[formamido-(4-methylpiperazin-1-yl)methylidene]amino]-N-methylpropanamide has a molecular weight of 255.32 g/mol, XLogP of -1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[formamido-(4-methylpiperazin-1-yl)methylidene]amino]-N-methylpropanamide is sourced from PubChem (CID 118617365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).