N-[(2Z)-2-amino-2-(iminohydrazinylidene)ethyl]-4-[1-[2-(3-chlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide

C31H40ClN7O2 — CID 143970539

IUPACN-[(2Z)-2-amino-2-(iminohydrazinylidene)ethyl]-4-[1-[2-(3-chlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide
SMILES[H]/N=N/N=C(\N)CNC(=O)c1ccc(C(CCC(C)C)N2C(=O)C(c3cccc(Cl)c3)=NC23CC(C)CC(C)C3)cc1
InChIInChI=1S/C31H40ClN7O2/c1-19(2)8-13-26(22-9-11-23(12-10-22)29(40)35-18-27(33)37-38-34)39-30(41)28(24-6-5-7-25(32)15-24)36-31(39)16-20(3)14-21(4)17-31/h5-7,9-12,15,19-21,26H,8,13-14,16-18H2,1-4H3,(H,35,40)(H3,33,34,37)
InChIKeyTYCMZFGUPDGCCP-UHFFFAOYSA-N
MW578.16 g/mol
LogP6.33
Rot. Bonds10

About N-[(2Z)-2-amino-2-(iminohydrazinylidene)ethyl]-4-[1-[2-(3-chlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide

N-[(2Z)-2-amino-2-(iminohydrazinylidene)ethyl]-4-[1-[2-(3-chlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide (PubChem CID 143970539) has the molecular formula C31H40ClN7O2 and a molecular weight of 578.16 g/mol. Its IUPAC name is N-[(2Z)-2-amino-2-(iminohydrazinylidene)ethyl]-4-[1-[2-(3-chlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide.

Molecular Properties

Compound NameN-[(2Z)-2-amino-2-(iminohydrazinylidene)ethyl]-4-[1-[2-(3-chlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide
PubChem CID143970539
Molecular FormulaC31H40ClN7O2
Molecular Weight578.16 g/mol
Exact Mass577.29
IUPAC NameN-[(2Z)-2-amino-2-(iminohydrazinylidene)ethyl]-4-[1-[2-(3-chlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide
SMILES[H]/N=N/N=C(\N)CNC(=O)c1ccc(C(CCC(C)C)N2C(=O)C(c3cccc(Cl)c3)=NC23CC(C)CC(C)C3)cc1
InChIInChI=1S/C31H40ClN7O2/c1-19(2)8-13-26(22-9-11-23(12-10-22)29(40)35-18-27(33)37-38-34)39-30(41)28(24-6-5-7-25(32)15-24)36-31(39)16-20(3)14-21(4)17-31/h5-7,9-12,15,19-21,26H,8,13-14,16-18H2,1-4H3,(H,35,40)(H3,33,34,37)
InChIKeyTYCMZFGUPDGCCP-UHFFFAOYSA-N
XLogP6.33
TPSA136.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.16
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N-[(2Z)-2-amino-2-(iminohydrazinylidene)ethyl]-4-[1-[2-(3-chlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide?
The IUPAC name of N-[(2Z)-2-amino-2-(iminohydrazinylidene)ethyl]-4-[1-[2-(3-chlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide (CID 143970539) is N-[(2Z)-2-amino-2-(iminohydrazinylidene)ethyl]-4-[1-[2-(3-chlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide.
What is the SMILES notation for N-[(2Z)-2-amino-2-(iminohydrazinylidene)ethyl]-4-[1-[2-(3-chlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide?
The canonical SMILES for N-[(2Z)-2-amino-2-(iminohydrazinylidene)ethyl]-4-[1-[2-(3-chlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide is [H]/N=N/N=C(\N)CNC(=O)c1ccc(C(CCC(C)C)N2C(=O)C(c3cccc(Cl)c3)=NC23CC(C)CC(C)C3)cc1.
What is the InChIKey of N-[(2Z)-2-amino-2-(iminohydrazinylidene)ethyl]-4-[1-[2-(3-chlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide?
The InChIKey is TYCMZFGUPDGCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN7O2/c1-19(2)8-13-26(22-9-11-23(12-10-22)29(40)35-18-27(33)37-38-34)39-30(41)28(24-6-5-7-25(32)15-24)36-31(39)16-20(3)14-21(4)17-31/h5-7,9-12,15,19-21,26H,8,13-14,16-18H2,1-4H3,(H,35,40)(H3,33,34,37).
What are the key properties of N-[(2Z)-2-amino-2-(iminohydrazinylidene)ethyl]-4-[1-[2-(3-chlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide?
N-[(2Z)-2-amino-2-(iminohydrazinylidene)ethyl]-4-[1-[2-(3-chlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide has a molecular weight of 578.16 g/mol, XLogP of 6.33, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-2-amino-2-(iminohydrazinylidene)ethyl]-4-[1-[2-(3-chlorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide is sourced from PubChem (CID 143970539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).