2,3-bis(4-methylpiperazin-1-yl)-N-propylprop-2-enamide

C16H31N5O — CID 90760636

IUPAC2,3-bis(4-methylpiperazin-1-yl)-N-propylprop-2-enamide
SMILESCCCNC(=O)C(=CN1CCN(C)CC1)N1CCN(C)CC1
InChIInChI=1S/C16H31N5O/c1-4-5-17-16(22)15(21-12-8-19(3)9-13-21)14-20-10-6-18(2)7-11-20/h14H,4-13H2,1-3H3,(H,17,22)
InChIKeyDKFXDWSMCHXJHR-UHFFFAOYSA-N
MW309.46 g/mol
LogP-0.15
Rot. Bonds5

About 2,3-bis(4-methylpiperazin-1-yl)-N-propylprop-2-enamide

2,3-bis(4-methylpiperazin-1-yl)-N-propylprop-2-enamide (PubChem CID 90760636) has the molecular formula C16H31N5O and a molecular weight of 309.46 g/mol. Its IUPAC name is 2,3-bis(4-methylpiperazin-1-yl)-N-propylprop-2-enamide.

Molecular Properties

Compound Name2,3-bis(4-methylpiperazin-1-yl)-N-propylprop-2-enamide
PubChem CID90760636
Molecular FormulaC16H31N5O
Molecular Weight309.46 g/mol
Exact Mass309.25
IUPAC Name2,3-bis(4-methylpiperazin-1-yl)-N-propylprop-2-enamide
SMILESCCCNC(=O)C(=CN1CCN(C)CC1)N1CCN(C)CC1
InChIInChI=1S/C16H31N5O/c1-4-5-17-16(22)15(21-12-8-19(3)9-13-21)14-20-10-6-18(2)7-11-20/h14H,4-13H2,1-3H3,(H,17,22)
InChIKeyDKFXDWSMCHXJHR-UHFFFAOYSA-N
XLogP-0.15
TPSA42.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-methylpiperazin-1-yl)-N-propylprop-2-enamide?
The IUPAC name of 2,3-bis(4-methylpiperazin-1-yl)-N-propylprop-2-enamide (CID 90760636) is 2,3-bis(4-methylpiperazin-1-yl)-N-propylprop-2-enamide.
What is the SMILES notation for 2,3-bis(4-methylpiperazin-1-yl)-N-propylprop-2-enamide?
The canonical SMILES for 2,3-bis(4-methylpiperazin-1-yl)-N-propylprop-2-enamide is CCCNC(=O)C(=CN1CCN(C)CC1)N1CCN(C)CC1.
What is the InChIKey of 2,3-bis(4-methylpiperazin-1-yl)-N-propylprop-2-enamide?
The InChIKey is DKFXDWSMCHXJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O/c1-4-5-17-16(22)15(21-12-8-19(3)9-13-21)14-20-10-6-18(2)7-11-20/h14H,4-13H2,1-3H3,(H,17,22).
What are the key properties of 2,3-bis(4-methylpiperazin-1-yl)-N-propylprop-2-enamide?
2,3-bis(4-methylpiperazin-1-yl)-N-propylprop-2-enamide has a molecular weight of 309.46 g/mol, XLogP of -0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-methylpiperazin-1-yl)-N-propylprop-2-enamide is sourced from PubChem (CID 90760636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).