1-[2-[[(2E)-3-(3-chlorophenyl)imino-2-hydrazinylidenepropanoyl]amino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2,2-dimethylpropane

C28H34ClN7O3 — CID 163373454

IUPAC1-[2-[[(2E)-3-(3-chlorophenyl)imino-2-hydrazinylidenepropanoyl]amino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2,2-dimethylpropane
SMILESCC(C)(C)C.N#CC1CC(C(=O)Nc2ccccc2)CN1C(=O)CNC(=O)C(/C=N/c1cccc(Cl)c1)=N/N
InChIInChI=1S/C23H22ClN7O3.C5H12/c24-16-5-4-8-18(10-16)27-12-20(30-26)23(34)28-13-21(32)31-14-15(9-19(31)11-25)22(33)29-17-6-2-1-3-7-17;1-5(2,3)4/h1-8,10,12,15,19H,9,13-14,26H2,(H,28,34)(H,29,33);1-4H3/b27-12+,30-20+;
InChIKeyADDRHGVNKXENDP-QQVPYUNVSA-N
MW552.08 g/mol
LogP3.90
Rot. Bonds7

About 1-[2-[[(2E)-3-(3-chlorophenyl)imino-2-hydrazinylidenepropanoyl]amino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2,2-dimethylpropane

1-[2-[[(2E)-3-(3-chlorophenyl)imino-2-hydrazinylidenepropanoyl]amino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2,2-dimethylpropane (PubChem CID 163373454) has the molecular formula C28H34ClN7O3 and a molecular weight of 552.08 g/mol. Its IUPAC name is 1-[2-[[(2E)-3-(3-chlorophenyl)imino-2-hydrazinylidenepropanoyl]amino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2,2-dimethylpropane.

Molecular Properties

Compound Name1-[2-[[(2E)-3-(3-chlorophenyl)imino-2-hydrazinylidenepropanoyl]amino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2,2-dimethylpropane
PubChem CID163373454
Molecular FormulaC28H34ClN7O3
Molecular Weight552.08 g/mol
Exact Mass551.24
IUPAC Name1-[2-[[(2E)-3-(3-chlorophenyl)imino-2-hydrazinylidenepropanoyl]amino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2,2-dimethylpropane
SMILESCC(C)(C)C.N#CC1CC(C(=O)Nc2ccccc2)CN1C(=O)CNC(=O)C(/C=N/c1cccc(Cl)c1)=N/N
InChIInChI=1S/C23H22ClN7O3.C5H12/c24-16-5-4-8-18(10-16)27-12-20(30-26)23(34)28-13-21(32)31-14-15(9-19(31)11-25)22(33)29-17-6-2-1-3-7-17;1-5(2,3)4/h1-8,10,12,15,19H,9,13-14,26H2,(H,28,34)(H,29,33);1-4H3/b27-12+,30-20+;
InChIKeyADDRHGVNKXENDP-QQVPYUNVSA-N
XLogP3.90
TPSA153.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.08
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_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 1-[2-[[(2E)-3-(3-chlorophenyl)imino-2-hydrazinylidenepropanoyl]amino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2,2-dimethylpropane?
The IUPAC name of 1-[2-[[(2E)-3-(3-chlorophenyl)imino-2-hydrazinylidenepropanoyl]amino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2,2-dimethylpropane (CID 163373454) is 1-[2-[[(2E)-3-(3-chlorophenyl)imino-2-hydrazinylidenepropanoyl]amino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2,2-dimethylpropane.
What is the SMILES notation for 1-[2-[[(2E)-3-(3-chlorophenyl)imino-2-hydrazinylidenepropanoyl]amino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2,2-dimethylpropane?
The canonical SMILES for 1-[2-[[(2E)-3-(3-chlorophenyl)imino-2-hydrazinylidenepropanoyl]amino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2,2-dimethylpropane is CC(C)(C)C.N#CC1CC(C(=O)Nc2ccccc2)CN1C(=O)CNC(=O)C(/C=N/c1cccc(Cl)c1)=N/N.
What is the InChIKey of 1-[2-[[(2E)-3-(3-chlorophenyl)imino-2-hydrazinylidenepropanoyl]amino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2,2-dimethylpropane?
The InChIKey is ADDRHGVNKXENDP-QQVPYUNVSA-N. The full InChI is InChI=1S/C23H22ClN7O3.C5H12/c24-16-5-4-8-18(10-16)27-12-20(30-26)23(34)28-13-21(32)31-14-15(9-19(31)11-25)22(33)29-17-6-2-1-3-7-17;1-5(2,3)4/h1-8,10,12,15,19H,9,13-14,26H2,(H,28,34)(H,29,33);1-4H3/b27-12+,30-20+;.
What are the key properties of 1-[2-[[(2E)-3-(3-chlorophenyl)imino-2-hydrazinylidenepropanoyl]amino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2,2-dimethylpropane?
1-[2-[[(2E)-3-(3-chlorophenyl)imino-2-hydrazinylidenepropanoyl]amino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2,2-dimethylpropane has a molecular weight of 552.08 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2E)-3-(3-chlorophenyl)imino-2-hydrazinylidenepropanoyl]amino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide;2,2-dimethylpropane is sourced from PubChem (CID 163373454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).