(NE)-N-[(1S,3R,4S)-3-[(4-methylpiperazin-1-yl)amino]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine

C12H22N4O — CID 98158042

IUPAC(NE)-N-[(1S,3R,4S)-3-[(4-methylpiperazin-1-yl)amino]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
SMILESCN1CCN(N[C@H]2/C(=N/O)[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C12H22N4O/c1-15-4-6-16(7-5-15)13-11-9-2-3-10(8-9)12(11)14-17/h9-11,13,17H,2-8H2,1H3/b14-12+/t9-,10-,11+/m0/s1
InChIKeyQTNHSTRWIPBCKE-MTBNRICRSA-N
MW238.33 g/mol
LogP0.37
Rot. Bonds2

About (NE)-N-[(1S,3R,4S)-3-[(4-methylpiperazin-1-yl)amino]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine

(NE)-N-[(1S,3R,4S)-3-[(4-methylpiperazin-1-yl)amino]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine (PubChem CID 98158042) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is (NE)-N-[(1S,3R,4S)-3-[(4-methylpiperazin-1-yl)amino]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(1S,3R,4S)-3-[(4-methylpiperazin-1-yl)amino]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
PubChem CID98158042
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name(NE)-N-[(1S,3R,4S)-3-[(4-methylpiperazin-1-yl)amino]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
SMILESCN1CCN(N[C@H]2/C(=N/O)[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C12H22N4O/c1-15-4-6-16(7-5-15)13-11-9-2-3-10(8-9)12(11)14-17/h9-11,13,17H,2-8H2,1H3/b14-12+/t9-,10-,11+/m0/s1
InChIKeyQTNHSTRWIPBCKE-MTBNRICRSA-N
XLogP0.37
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(1S,3R,4S)-3-[(4-methylpiperazin-1-yl)amino]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(1S,3R,4S)-3-[(4-methylpiperazin-1-yl)amino]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine (CID 98158042) is (NE)-N-[(1S,3R,4S)-3-[(4-methylpiperazin-1-yl)amino]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(1S,3R,4S)-3-[(4-methylpiperazin-1-yl)amino]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(1S,3R,4S)-3-[(4-methylpiperazin-1-yl)amino]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine is CN1CCN(N[C@H]2/C(=N/O)[C@H]3CC[C@H]2C3)CC1.
What is the InChIKey of (NE)-N-[(1S,3R,4S)-3-[(4-methylpiperazin-1-yl)amino]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The InChIKey is QTNHSTRWIPBCKE-MTBNRICRSA-N. The full InChI is InChI=1S/C12H22N4O/c1-15-4-6-16(7-5-15)13-11-9-2-3-10(8-9)12(11)14-17/h9-11,13,17H,2-8H2,1H3/b14-12+/t9-,10-,11+/m0/s1.
What are the key properties of (NE)-N-[(1S,3R,4S)-3-[(4-methylpiperazin-1-yl)amino]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
(NE)-N-[(1S,3R,4S)-3-[(4-methylpiperazin-1-yl)amino]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine has a molecular weight of 238.33 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(1S,3R,4S)-3-[(4-methylpiperazin-1-yl)amino]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine is sourced from PubChem (CID 98158042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).