(NE)-N-[(4E,8E,12S)-12-(4-benzylpiperazin-1-yl)cyclododeca-4,8-dien-1-ylidene]hydroxylamine

C23H33N3O — CID 98157270

IUPAC(NE)-N-[(4E,8E,12S)-12-(4-benzylpiperazin-1-yl)cyclododeca-4,8-dien-1-ylidene]hydroxylamine
SMILESO/N=C1\CC/C=C/CC/C=C/CC[C@@H]1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H33N3O/c27-24-22-14-10-5-3-1-2-4-6-11-15-23(22)26-18-16-25(17-19-26)20-21-12-8-7-9-13-21/h3-9,12-13,23,27H,1-2,10-11,14-20H2/b5-3+,6-4+,24-22+/t23-/m0/s1
InChIKeyZIAZVJXASDLHHH-XNLVIRCSSA-N
MW367.54 g/mol
LogP4.47
Rot. Bonds3

About (NE)-N-[(4E,8E,12S)-12-(4-benzylpiperazin-1-yl)cyclododeca-4,8-dien-1-ylidene]hydroxylamine

(NE)-N-[(4E,8E,12S)-12-(4-benzylpiperazin-1-yl)cyclododeca-4,8-dien-1-ylidene]hydroxylamine (PubChem CID 98157270) has the molecular formula C23H33N3O and a molecular weight of 367.54 g/mol. Its IUPAC name is (NE)-N-[(4E,8E,12S)-12-(4-benzylpiperazin-1-yl)cyclododeca-4,8-dien-1-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(4E,8E,12S)-12-(4-benzylpiperazin-1-yl)cyclododeca-4,8-dien-1-ylidene]hydroxylamine
PubChem CID98157270
Molecular FormulaC23H33N3O
Molecular Weight367.54 g/mol
Exact Mass367.26
IUPAC Name(NE)-N-[(4E,8E,12S)-12-(4-benzylpiperazin-1-yl)cyclododeca-4,8-dien-1-ylidene]hydroxylamine
SMILESO/N=C1\CC/C=C/CC/C=C/CC[C@@H]1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H33N3O/c27-24-22-14-10-5-3-1-2-4-6-11-15-23(22)26-18-16-25(17-19-26)20-21-12-8-7-9-13-21/h3-9,12-13,23,27H,1-2,10-11,14-20H2/b5-3+,6-4+,24-22+/t23-/m0/s1
InChIKeyZIAZVJXASDLHHH-XNLVIRCSSA-N
XLogP4.47
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(4E,8E,12S)-12-(4-benzylpiperazin-1-yl)cyclododeca-4,8-dien-1-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(4E,8E,12S)-12-(4-benzylpiperazin-1-yl)cyclododeca-4,8-dien-1-ylidene]hydroxylamine (CID 98157270) is (NE)-N-[(4E,8E,12S)-12-(4-benzylpiperazin-1-yl)cyclododeca-4,8-dien-1-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(4E,8E,12S)-12-(4-benzylpiperazin-1-yl)cyclododeca-4,8-dien-1-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(4E,8E,12S)-12-(4-benzylpiperazin-1-yl)cyclododeca-4,8-dien-1-ylidene]hydroxylamine is O/N=C1\CC/C=C/CC/C=C/CC[C@@H]1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (NE)-N-[(4E,8E,12S)-12-(4-benzylpiperazin-1-yl)cyclododeca-4,8-dien-1-ylidene]hydroxylamine?
The InChIKey is ZIAZVJXASDLHHH-XNLVIRCSSA-N. The full InChI is InChI=1S/C23H33N3O/c27-24-22-14-10-5-3-1-2-4-6-11-15-23(22)26-18-16-25(17-19-26)20-21-12-8-7-9-13-21/h3-9,12-13,23,27H,1-2,10-11,14-20H2/b5-3+,6-4+,24-22+/t23-/m0/s1.
What are the key properties of (NE)-N-[(4E,8E,12S)-12-(4-benzylpiperazin-1-yl)cyclododeca-4,8-dien-1-ylidene]hydroxylamine?
(NE)-N-[(4E,8E,12S)-12-(4-benzylpiperazin-1-yl)cyclododeca-4,8-dien-1-ylidene]hydroxylamine has a molecular weight of 367.54 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(4E,8E,12S)-12-(4-benzylpiperazin-1-yl)cyclododeca-4,8-dien-1-ylidene]hydroxylamine is sourced from PubChem (CID 98157270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).