N-[(E)-2-methyl-3-[4-(2-nitrosoethyl)piperazin-1-yl]prop-1-enyl]propan-2-imine

C13H24N4O — CID 142358630

IUPACN-[(E)-2-methyl-3-[4-(2-nitrosoethyl)piperazin-1-yl]prop-1-enyl]propan-2-imine
SMILESCC(C)=N/C=C(\C)CN1CCN(CCN=O)CC1
InChIInChI=1S/C13H24N4O/c1-12(2)14-10-13(3)11-17-8-6-16(7-9-17)5-4-15-18/h10H,4-9,11H2,1-3H3/b13-10+
InChIKeyTWLKZENWSBWYRQ-JLHYYAGUSA-N
MW252.36 g/mol
LogP1.75
Rot. Bonds6

About N-[(E)-2-methyl-3-[4-(2-nitrosoethyl)piperazin-1-yl]prop-1-enyl]propan-2-imine

N-[(E)-2-methyl-3-[4-(2-nitrosoethyl)piperazin-1-yl]prop-1-enyl]propan-2-imine (PubChem CID 142358630) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is N-[(E)-2-methyl-3-[4-(2-nitrosoethyl)piperazin-1-yl]prop-1-enyl]propan-2-imine.

Molecular Properties

Compound NameN-[(E)-2-methyl-3-[4-(2-nitrosoethyl)piperazin-1-yl]prop-1-enyl]propan-2-imine
PubChem CID142358630
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC NameN-[(E)-2-methyl-3-[4-(2-nitrosoethyl)piperazin-1-yl]prop-1-enyl]propan-2-imine
SMILESCC(C)=N/C=C(\C)CN1CCN(CCN=O)CC1
InChIInChI=1S/C13H24N4O/c1-12(2)14-10-13(3)11-17-8-6-16(7-9-17)5-4-15-18/h10H,4-9,11H2,1-3H3/b13-10+
InChIKeyTWLKZENWSBWYRQ-JLHYYAGUSA-N
XLogP1.75
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.75
H-Bond Donors ≤ 50
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 N-[(E)-2-methyl-3-[4-(2-nitrosoethyl)piperazin-1-yl]prop-1-enyl]propan-2-imine?
The IUPAC name of N-[(E)-2-methyl-3-[4-(2-nitrosoethyl)piperazin-1-yl]prop-1-enyl]propan-2-imine (CID 142358630) is N-[(E)-2-methyl-3-[4-(2-nitrosoethyl)piperazin-1-yl]prop-1-enyl]propan-2-imine.
What is the SMILES notation for N-[(E)-2-methyl-3-[4-(2-nitrosoethyl)piperazin-1-yl]prop-1-enyl]propan-2-imine?
The canonical SMILES for N-[(E)-2-methyl-3-[4-(2-nitrosoethyl)piperazin-1-yl]prop-1-enyl]propan-2-imine is CC(C)=N/C=C(\C)CN1CCN(CCN=O)CC1.
What is the InChIKey of N-[(E)-2-methyl-3-[4-(2-nitrosoethyl)piperazin-1-yl]prop-1-enyl]propan-2-imine?
The InChIKey is TWLKZENWSBWYRQ-JLHYYAGUSA-N. The full InChI is InChI=1S/C13H24N4O/c1-12(2)14-10-13(3)11-17-8-6-16(7-9-17)5-4-15-18/h10H,4-9,11H2,1-3H3/b13-10+.
What are the key properties of N-[(E)-2-methyl-3-[4-(2-nitrosoethyl)piperazin-1-yl]prop-1-enyl]propan-2-imine?
N-[(E)-2-methyl-3-[4-(2-nitrosoethyl)piperazin-1-yl]prop-1-enyl]propan-2-imine has a molecular weight of 252.36 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-methyl-3-[4-(2-nitrosoethyl)piperazin-1-yl]prop-1-enyl]propan-2-imine is sourced from PubChem (CID 142358630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).